1-[(4-aminophenyl)-methylidene-oxo-λ6-sulfanyl]-3-(3-chlorophenyl)urea

C14H14ClN3O2S — CID 91149962

IUPAC1-[(4-aminophenyl)-methylidene-oxo-λ6-sulfanyl]-3-(3-chlorophenyl)urea
SMILESC=S(=O)(NC(=O)Nc1cccc(Cl)c1)c1ccc(N)cc1
InChIInChI=1S/C14H14ClN3O2S/c1-21(20,13-7-5-11(16)6-8-13)18-14(19)17-12-4-2-3-10(15)9-12/h2-9H,1,16H2,(H2,17,18,19,20)
InChIKeyKOVFOPFYRWZSOG-UHFFFAOYSA-N
MW323.81 g/mol
LogP2.73
Rot. Bonds3

About 1-[(4-aminophenyl)-methylidene-oxo-λ6-sulfanyl]-3-(3-chlorophenyl)urea

1-[(4-aminophenyl)-methylidene-oxo-λ6-sulfanyl]-3-(3-chlorophenyl)urea (PubChem CID 91149962) has the molecular formula C14H14ClN3O2S and a molecular weight of 323.81 g/mol. Its IUPAC name is 1-[(4-aminophenyl)-methylidene-oxo-λ6-sulfanyl]-3-(3-chlorophenyl)urea.

Molecular Properties

Compound Name1-[(4-aminophenyl)-methylidene-oxo-λ6-sulfanyl]-3-(3-chlorophenyl)urea
PubChem CID91149962
Molecular FormulaC14H14ClN3O2S
Molecular Weight323.81 g/mol
Exact Mass323.05
IUPAC Name1-[(4-aminophenyl)-methylidene-oxo-λ6-sulfanyl]-3-(3-chlorophenyl)urea
SMILESC=S(=O)(NC(=O)Nc1cccc(Cl)c1)c1ccc(N)cc1
InChIInChI=1S/C14H14ClN3O2S/c1-21(20,13-7-5-11(16)6-8-13)18-14(19)17-12-4-2-3-10(15)9-12/h2-9H,1,16H2,(H2,17,18,19,20)
InChIKeyKOVFOPFYRWZSOG-UHFFFAOYSA-N
XLogP2.73
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.81
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(4-aminophenyl)-methylidene-oxo-λ6-sulfanyl]-3-pyridin-3-ylurea
CID 91073286
4-[(3-chlorophenyl)carbamoylamino]benzenesulfonic acid
CID 108869978
1-[(4-aminophenyl)-methylidene-oxo-λ6-sulfanyl]-3-(4-methoxyphenyl)urea
CID 91476086
1-(2-aminophenyl)sulfonyl-3-(3-chlorophenyl)urea
CID 150889345
CID 168763640
CID 168763640
1-[4-(tert-butylsulfamoyl)phenyl]-3-(3-chlorophenyl)urea
CID 1226693
1-(3-chlorophenyl)-3-[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]urea
CID 1226691
1-(5-amino-2-fluorophenyl)-3-(3-chlorophenyl)urea
CID 16777079
[(3-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]urea
CID 177035624
1-(3-chlorophenyl)-3-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]urea
CID 2224609
N-(3-chlorophenyl)acetamide;N-phenylacetamide
CID 160915382
1-(3-chlorophenyl)-3-[(Z)-(2,6-dichlorophenyl)methylideneamino]urea
CID 110536315

Frequently Asked Questions

What is the IUPAC name of 1-[(4-aminophenyl)-methylidene-oxo-λ6-sulfanyl]-3-(3-chlorophenyl)urea?
The IUPAC name of 1-[(4-aminophenyl)-methylidene-oxo-λ6-sulfanyl]-3-(3-chlorophenyl)urea (CID 91149962) is 1-[(4-aminophenyl)-methylidene-oxo-λ6-sulfanyl]-3-(3-chlorophenyl)urea.
What is the SMILES notation for 1-[(4-aminophenyl)-methylidene-oxo-λ6-sulfanyl]-3-(3-chlorophenyl)urea?
The canonical SMILES for 1-[(4-aminophenyl)-methylidene-oxo-λ6-sulfanyl]-3-(3-chlorophenyl)urea is C=S(=O)(NC(=O)Nc1cccc(Cl)c1)c1ccc(N)cc1.
What is the InChIKey of 1-[(4-aminophenyl)-methylidene-oxo-λ6-sulfanyl]-3-(3-chlorophenyl)urea?
The InChIKey is KOVFOPFYRWZSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O2S/c1-21(20,13-7-5-11(16)6-8-13)18-14(19)17-12-4-2-3-10(15)9-12/h2-9H,1,16H2,(H2,17,18,19,20).
What are the key properties of 1-[(4-aminophenyl)-methylidene-oxo-λ6-sulfanyl]-3-(3-chlorophenyl)urea?
1-[(4-aminophenyl)-methylidene-oxo-λ6-sulfanyl]-3-(3-chlorophenyl)urea has a molecular weight of 323.81 g/mol, XLogP of 2.73, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-aminophenyl)-methylidene-oxo-λ6-sulfanyl]-3-(3-chlorophenyl)urea is sourced from PubChem (CID 91149962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).