1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-(4-chlorophenyl)thiourea

C15H13ClN6OS — CID 990282

IUPAC1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-(4-chlorophenyl)thiourea
SMILESO=C(Cn1nnc2ccccc21)NNC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C15H13ClN6OS/c16-10-5-7-11(8-6-10)17-15(24)20-19-14(23)9-22-13-4-2-1-3-12(13)18-21-22/h1-8H,9H2,(H,19,23)(H2,17,20,24)
InChIKeyWIYNYZRQQPVWQK-UHFFFAOYSA-N
MW360.83 g/mol
LogP2.10
Rot. Bonds3

About 1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-(4-chlorophenyl)thiourea

1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-(4-chlorophenyl)thiourea (PubChem CID 990282) has the molecular formula C15H13ClN6OS and a molecular weight of 360.83 g/mol. Its IUPAC name is 1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-(4-chlorophenyl)thiourea.

Molecular Properties

Compound Name1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-(4-chlorophenyl)thiourea
PubChem CID990282
Molecular FormulaC15H13ClN6OS
Molecular Weight360.83 g/mol
Exact Mass360.06
IUPAC Name1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-(4-chlorophenyl)thiourea
SMILESO=C(Cn1nnc2ccccc21)NNC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C15H13ClN6OS/c16-10-5-7-11(8-6-10)17-15(24)20-19-14(23)9-22-13-4-2-1-3-12(13)18-21-22/h1-8H,9H2,(H,19,23)(H2,17,20,24)
InChIKeyWIYNYZRQQPVWQK-UHFFFAOYSA-N
XLogP2.10
TPSA83.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.83
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-(4-chlorophenyl)thiourea 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-(benzotriazol-1-yl)acetyl]amino]-3-phenylthiourea
CID 848903
1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-(4-ethoxyphenyl)thiourea
CID 8618020
1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-[4-(difluoromethylsulfanyl)phenyl]thiourea
CID 8618042
1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-(2-phenylethyl)thiourea
CID 8627449
2-[2-[2-[(4-chlorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]sulfanyl-N-phenylacetamide
CID 4096018
2-(benzotriazol-1-yl)-N-[(4-chlorophenyl)methylideneamino]acetamide
CID 689343
4-[[2-(benzotriazol-1-yl)acetyl]amino]benzoic acid
CID 855546
2-(benzotriazol-1-yl)-N-[4-(tetrazol-1-yl)phenyl]acetamide
CID 857306
1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 8627557
methyl 4-[[2-(benzotriazol-1-yl)acetyl]amino]benzoate
CID 645249
N-[4-(azepan-1-yl)phenyl]-2-(benzotriazol-1-yl)acetamide
CID 17421387
methyl (3S)-3-[[2-(benzotriazol-1-yl)acetyl]amino]-3-(4-chlorophenyl)propanoate
CID 51532512

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-(4-chlorophenyl)thiourea?
The IUPAC name of 1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-(4-chlorophenyl)thiourea (CID 990282) is 1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-(4-chlorophenyl)thiourea.
What is the SMILES notation for 1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-(4-chlorophenyl)thiourea?
The canonical SMILES for 1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-(4-chlorophenyl)thiourea is O=C(Cn1nnc2ccccc21)NNC(=S)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-(4-chlorophenyl)thiourea?
The InChIKey is WIYNYZRQQPVWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN6OS/c16-10-5-7-11(8-6-10)17-15(24)20-19-14(23)9-22-13-4-2-1-3-12(13)18-21-22/h1-8H,9H2,(H,19,23)(H2,17,20,24).
What are the key properties of 1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-(4-chlorophenyl)thiourea?
1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-(4-chlorophenyl)thiourea has a molecular weight of 360.83 g/mol, XLogP of 2.10, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-(4-chlorophenyl)thiourea is sourced from PubChem (CID 990282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).