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Chemical ID: 4452972

CC1=C(C(NC(=S)N1C)c2ccc(cc2)[N+](=O)[O-])C(=O)OC

Chemical ID:

4452972

Name [?]:

methyl 1,6-dimethyl-4-(4-nitrophenyl)-2-thioxo-3,4-dihydropyrimidine-5-carboxylate

SMILES [?]:

CC1=C(C(NC(=S)N1C)c2ccc(cc2)[N+](=O)[O-])C(=O)OC

InChi [?]:

InChI=1/C14H15N3O4S/c1-8-11(13(18)21-3)12(15-14(22)16(8)2)9-4-6-10(7-5-9)17(19)20/h4-7,12H,1-3H3,(H,15,22)

InChi Info:

AuxInfo=1/1/N:1,9,22,11,15,12,14,2,10,13,3,4,19,6,5,8,16,20,17,18,21,7/E:(4,5)(6,7)(19,20)/CRV:17.5/rA:22cCCCCNCSNCCCCCCCN+OO-COOC/rB:s1;d2;s3;s4;s5;d6;s2s6;s8;s4;s10;d11;s12;d13;d10s14;s13;d16;s16;s3;d19;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₅N₃O₄S
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	1

ZAP Information [?]

Total:	5.30917
Area:	488.926
Solvation:	-6.91397
Coulombic:	-51.1167

Bond Count [?]

All:	23
Single:	16
Double:	7
Rotors:	4
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	321.353
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	2.14
LogP (Chemaxon):	1.16

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value