1-(3-chlorophenyl)-3-(3-cyano-4,5-dimethylthiophen-2-yl)urea

C14H12ClN3OS — CID 3347051

IUPAC1-(3-chlorophenyl)-3-(3-cyano-4,5-dimethylthiophen-2-yl)urea
SMILESCc1sc(NC(=O)Nc2cccc(Cl)c2)c(C#N)c1C
InChIInChI=1S/C14H12ClN3OS/c1-8-9(2)20-13(12(8)7-16)18-14(19)17-11-5-3-4-10(15)6-11/h3-6H,1-2H3,(H2,17,18,19)
InChIKeyZPQBIYFLYOIQRF-UHFFFAOYSA-N
MW305.79 g/mol
LogP4.53
Rot. Bonds2

About 1-(3-chlorophenyl)-3-(3-cyano-4,5-dimethylthiophen-2-yl)urea

1-(3-chlorophenyl)-3-(3-cyano-4,5-dimethylthiophen-2-yl)urea (PubChem CID 3347051) has the molecular formula C14H12ClN3OS and a molecular weight of 305.79 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-(3-cyano-4,5-dimethylthiophen-2-yl)urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-(3-cyano-4,5-dimethylthiophen-2-yl)urea
PubChem CID3347051
Molecular FormulaC14H12ClN3OS
Molecular Weight305.79 g/mol
Exact Mass305.04
IUPAC Name1-(3-chlorophenyl)-3-(3-cyano-4,5-dimethylthiophen-2-yl)urea
SMILESCc1sc(NC(=O)Nc2cccc(Cl)c2)c(C#N)c1C
InChIInChI=1S/C14H12ClN3OS/c1-8-9(2)20-13(12(8)7-16)18-14(19)17-11-5-3-4-10(15)6-11/h3-6H,1-2H3,(H2,17,18,19)
InChIKeyZPQBIYFLYOIQRF-UHFFFAOYSA-N
XLogP4.53
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.79
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,4-dichloro-N-[3-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamoyl]phenyl]benzamide
CID 34589319
2-chloro-N-[3-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamoyl]phenyl]benzamide
CID 34589296
2-(2-chlorophenyl)-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide
CID 17173428
1-(3-chlorophenyl)-3-[3-[(3-chlorophenyl)carbamoylamino]-2,4,6-trimethylphenyl]urea
CID 4085959
5-[(3-chlorophenyl)carbamoylamino]-3-methylthiophene-2-carboxylic acid
CID 16770990
N-(3-cyano-4,5-dimethylthiophen-2-yl)-3,5-dimethylbenzamide
CID 969407
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-phenylacetamide
CID 5199121
methyl 4-(4-bromophenyl)-2-[(3-chlorophenyl)carbamoylamino]-5-methylthiophene-3-carboxylate
CID 19227546
1-(3-chlorophenyl)-3-(4-cyano-1H-pyrazol-5-yl)urea
CID 79504510
(2R)-N-[3-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamoyl]phenyl]oxolane-2-carboxamide
CID 30748018
N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-nitrobenzamide
CID 4179547
N-(3-chlorophenyl)-2-(2-cyano-3-methylanilino)acetamide
CID 107804329

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-(3-cyano-4,5-dimethylthiophen-2-yl)urea?
The IUPAC name of 1-(3-chlorophenyl)-3-(3-cyano-4,5-dimethylthiophen-2-yl)urea (CID 3347051) is 1-(3-chlorophenyl)-3-(3-cyano-4,5-dimethylthiophen-2-yl)urea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-(3-cyano-4,5-dimethylthiophen-2-yl)urea?
The canonical SMILES for 1-(3-chlorophenyl)-3-(3-cyano-4,5-dimethylthiophen-2-yl)urea is Cc1sc(NC(=O)Nc2cccc(Cl)c2)c(C#N)c1C.
What is the InChIKey of 1-(3-chlorophenyl)-3-(3-cyano-4,5-dimethylthiophen-2-yl)urea?
The InChIKey is ZPQBIYFLYOIQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3OS/c1-8-9(2)20-13(12(8)7-16)18-14(19)17-11-5-3-4-10(15)6-11/h3-6H,1-2H3,(H2,17,18,19).
What are the key properties of 1-(3-chlorophenyl)-3-(3-cyano-4,5-dimethylthiophen-2-yl)urea?
1-(3-chlorophenyl)-3-(3-cyano-4,5-dimethylthiophen-2-yl)urea has a molecular weight of 305.79 g/mol, XLogP of 4.53, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-(3-cyano-4,5-dimethylthiophen-2-yl)urea is sourced from PubChem (CID 3347051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).