1-(1,3-benzoxazol-4-yl)-3-(5-cyano-2-methoxyphenyl)sulfanylurea

C16H12N4O3S — CID 87944419

IUPAC1-(1,3-benzoxazol-4-yl)-3-(5-cyano-2-methoxyphenyl)sulfanylurea
SMILESCOc1ccc(C#N)cc1SNC(=O)Nc1cccc2ocnc12
InChIInChI=1S/C16H12N4O3S/c1-22-12-6-5-10(8-17)7-14(12)24-20-16(21)19-11-3-2-4-13-15(11)18-9-23-13/h2-7,9H,1H3,(H2,19,20,21)
InChIKeyBEQCFWANNUKJRH-UHFFFAOYSA-N
MW340.36 g/mol
LogP3.54
Rot. Bonds4

About 1-(1,3-benzoxazol-4-yl)-3-(5-cyano-2-methoxyphenyl)sulfanylurea

1-(1,3-benzoxazol-4-yl)-3-(5-cyano-2-methoxyphenyl)sulfanylurea (PubChem CID 87944419) has the molecular formula C16H12N4O3S and a molecular weight of 340.36 g/mol. Its IUPAC name is 1-(1,3-benzoxazol-4-yl)-3-(5-cyano-2-methoxyphenyl)sulfanylurea.

Molecular Properties

Compound Name1-(1,3-benzoxazol-4-yl)-3-(5-cyano-2-methoxyphenyl)sulfanylurea
PubChem CID87944419
Molecular FormulaC16H12N4O3S
Molecular Weight340.36 g/mol
Exact Mass340.06
IUPAC Name1-(1,3-benzoxazol-4-yl)-3-(5-cyano-2-methoxyphenyl)sulfanylurea
SMILESCOc1ccc(C#N)cc1SNC(=O)Nc1cccc2ocnc12
InChIInChI=1S/C16H12N4O3S/c1-22-12-6-5-10(8-17)7-14(12)24-20-16(21)19-11-3-2-4-13-15(11)18-9-23-13/h2-7,9H,1H3,(H2,19,20,21)
InChIKeyBEQCFWANNUKJRH-UHFFFAOYSA-N
XLogP3.54
TPSA100.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(1,3-benzoxazol-4-yl)-3-(5-cyano-2-methoxyphenyl)sulfanylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-amino-4-cyanophenyl)-3-(2-methoxyphenyl)urea
CID 78965201
(2S)-2-(4-cyano-2-methoxyphenoxy)-N-(2-methoxyphenyl)propanamide
CID 7757378
(5-cyano-2-methoxyphenyl)carbamic acid
CID 91205767
N-(3-cyanophenyl)-2-(2-methoxyanilino)propanamide
CID 17397309
4-[3-[2-(tert-butylcarbamoylamino)sulfanyl-4-cyanophenoxy]phenyl]-N,N-dimethylbenzamide
CID 155373284
N-(5-cyano-2-methoxyphenyl)pyridine-4-carboxamide
CID 49183025
2-bromo-N-(4-cyano-2-methoxyphenyl)propanamide
CID 107905736
1-(5-chloro-2-methoxyphenyl)-3-(3-cyanophenyl)urea
CID 108991974
1-tert-butyl-3-[5-cyano-2-[3-[4-(difluoromethoxy)phenyl]phenoxy]phenyl]sulfanylurea
CID 155373228
2-(4-cyano-2-methoxyphenoxy)-N-(2-propan-2-ylphenyl)acetamide
CID 7757492
3-[(4-cyano-2-methoxyphenyl)carbamoylamino]pentanoic acid
CID 104849703
2-(4-cyano-2-methoxyphenoxy)-N-(4-methoxy-2,5-dimethylphenyl)acetamide
CID 2976145

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzoxazol-4-yl)-3-(5-cyano-2-methoxyphenyl)sulfanylurea?
The IUPAC name of 1-(1,3-benzoxazol-4-yl)-3-(5-cyano-2-methoxyphenyl)sulfanylurea (CID 87944419) is 1-(1,3-benzoxazol-4-yl)-3-(5-cyano-2-methoxyphenyl)sulfanylurea.
What is the SMILES notation for 1-(1,3-benzoxazol-4-yl)-3-(5-cyano-2-methoxyphenyl)sulfanylurea?
The canonical SMILES for 1-(1,3-benzoxazol-4-yl)-3-(5-cyano-2-methoxyphenyl)sulfanylurea is COc1ccc(C#N)cc1SNC(=O)Nc1cccc2ocnc12.
What is the InChIKey of 1-(1,3-benzoxazol-4-yl)-3-(5-cyano-2-methoxyphenyl)sulfanylurea?
The InChIKey is BEQCFWANNUKJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O3S/c1-22-12-6-5-10(8-17)7-14(12)24-20-16(21)19-11-3-2-4-13-15(11)18-9-23-13/h2-7,9H,1H3,(H2,19,20,21).
What are the key properties of 1-(1,3-benzoxazol-4-yl)-3-(5-cyano-2-methoxyphenyl)sulfanylurea?
1-(1,3-benzoxazol-4-yl)-3-(5-cyano-2-methoxyphenyl)sulfanylurea has a molecular weight of 340.36 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzoxazol-4-yl)-3-(5-cyano-2-methoxyphenyl)sulfanylurea is sourced from PubChem (CID 87944419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).