1-benzyl-3-[(4-chloro-1,2-benzoxazol-3-yl)sulfanyl]urea

C15H12ClN3O2S — CID 87436007

IUPAC1-benzyl-3-[(4-chloro-1,2-benzoxazol-3-yl)sulfanyl]urea
SMILESO=C(NCc1ccccc1)NSc1noc2cccc(Cl)c12
InChIInChI=1S/C15H12ClN3O2S/c16-11-7-4-8-12-13(11)14(18-21-12)22-19-15(20)17-9-10-5-2-1-3-6-10/h1-8H,9H2,(H2,17,19,20)
InChIKeyZJXGPRNOZXLBNT-UHFFFAOYSA-N
MW333.80 g/mol
LogP3.99
Rot. Bonds4

About 1-benzyl-3-[(4-chloro-1,2-benzoxazol-3-yl)sulfanyl]urea

1-benzyl-3-[(4-chloro-1,2-benzoxazol-3-yl)sulfanyl]urea (PubChem CID 87436007) has the molecular formula C15H12ClN3O2S and a molecular weight of 333.80 g/mol. Its IUPAC name is 1-benzyl-3-[(4-chloro-1,2-benzoxazol-3-yl)sulfanyl]urea.

Molecular Properties

Compound Name1-benzyl-3-[(4-chloro-1,2-benzoxazol-3-yl)sulfanyl]urea
PubChem CID87436007
Molecular FormulaC15H12ClN3O2S
Molecular Weight333.80 g/mol
Exact Mass333.03
IUPAC Name1-benzyl-3-[(4-chloro-1,2-benzoxazol-3-yl)sulfanyl]urea
SMILESO=C(NCc1ccccc1)NSc1noc2cccc(Cl)c12
InChIInChI=1S/C15H12ClN3O2S/c16-11-7-4-8-12-13(11)14(18-21-12)22-19-15(20)17-9-10-5-2-1-3-6-10/h1-8H,9H2,(H2,17,19,20)
InChIKeyZJXGPRNOZXLBNT-UHFFFAOYSA-N
XLogP3.99
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.80
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-benzyl-3-[(4-chloro-1,2-benzoxazol-3-yl)sulfanyl]urea 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

N-(benzylcarbamoyl)carbamoyl chloride
CID 10443184
N-benzyl-N'-[(2-chlorophenyl)methyl]propanediamide
CID 108945203
1-benzyl-3-methylurea;ethane
CID 90763782
4-[(benzylcarbamoylamino)methyl]benzoic acid
CID 61180965
5-(1,2-benzoxazol-3-yl)-N-benzyl-2,4-dihydroxybenzamide
CID 135526570
(2Z)-N-benzyl-2-hydroxyimino-2-phenylacetamide
CID 6401232
N-(benzylcarbamoyl)-2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2127911
1-benzyl-3-(1,2,4-oxadiazol-3-ylmethyl)urea
CID 103670811
1-[(3-chlorophenyl)methyl]-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]urea
CID 110615846
1-benzyl-3-[4-(dimethylamino)-1,2-benzoxazol-3-yl]thiourea
CID 15982080
[2-(benzylcarbamoylamino)-2-oxoethyl] 5-(2-chlorophenyl)furan-2-carboxylate
CID 29498868
1-[(3-chloro-2-fluorophenyl)methyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)urea
CID 167962177

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(4-chloro-1,2-benzoxazol-3-yl)sulfanyl]urea?
The IUPAC name of 1-benzyl-3-[(4-chloro-1,2-benzoxazol-3-yl)sulfanyl]urea (CID 87436007) is 1-benzyl-3-[(4-chloro-1,2-benzoxazol-3-yl)sulfanyl]urea.
What is the SMILES notation for 1-benzyl-3-[(4-chloro-1,2-benzoxazol-3-yl)sulfanyl]urea?
The canonical SMILES for 1-benzyl-3-[(4-chloro-1,2-benzoxazol-3-yl)sulfanyl]urea is O=C(NCc1ccccc1)NSc1noc2cccc(Cl)c12.
What is the InChIKey of 1-benzyl-3-[(4-chloro-1,2-benzoxazol-3-yl)sulfanyl]urea?
The InChIKey is ZJXGPRNOZXLBNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O2S/c16-11-7-4-8-12-13(11)14(18-21-12)22-19-15(20)17-9-10-5-2-1-3-6-10/h1-8H,9H2,(H2,17,19,20).
What are the key properties of 1-benzyl-3-[(4-chloro-1,2-benzoxazol-3-yl)sulfanyl]urea?
1-benzyl-3-[(4-chloro-1,2-benzoxazol-3-yl)sulfanyl]urea has a molecular weight of 333.80 g/mol, XLogP of 3.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(4-chloro-1,2-benzoxazol-3-yl)sulfanyl]urea is sourced from PubChem (CID 87436007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).