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Chemical ID: 4509048

Chemical ID:

4509048

Name [?]:

1-(1,1-dioxothiolan-3-yl)-1-methyl-3-phenyl-urea

SMILES [?]:

CN(C1CCS(=O)(=O)C1)C(=O)Nc2ccccc2

InChi [?]:

InChI=1/C12H16N2O3S/c1-14(11-7-8-18(16,17)9-11)12(15)13-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,13,15)

InChi Info:

AuxInfo=1/1/N:1,16,15,17,14,18,4,5,9,13,3,10,12,2,11,7,8,6/E:(3,4)(5,6)(16,17)/CRV:18.6/rA:18cCNCCCSOOCCONCCCCCC/rB:s1;s2;s3;s4;s5;d6;d6;s3s6;s2;d10;s10;s12;s13;d14;s15;d16;d13s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₆N₂O₃S
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	1

ZAP Information [?]

Total:	7.30477
Area:	445.125
Solvation:	-3.82335
Coulombic:	-31.3928

Bond Count [?]

All:	19
Single:	13
Double:	6
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	268.333
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	0.99
LogP (Chemaxon):	0.37

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value