1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-phenylthiourea

C15H14N6OS — CID 848903

IUPAC1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-phenylthiourea
SMILESO=C(Cn1nnc2ccccc21)NNC(=S)Nc1ccccc1
InChIInChI=1S/C15H14N6OS/c22-14(10-21-13-9-5-4-8-12(13)17-20-21)18-19-15(23)16-11-6-2-1-3-7-11/h1-9H,10H2,(H,18,22)(H2,16,19,23)
InChIKeyIFICMEPIGRMJNE-UHFFFAOYSA-N
MW326.39 g/mol
LogP1.45
Rot. Bonds3

About 1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-phenylthiourea

1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-phenylthiourea (PubChem CID 848903) has the molecular formula C15H14N6OS and a molecular weight of 326.39 g/mol. Its IUPAC name is 1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-phenylthiourea
PubChem CID848903
Molecular FormulaC15H14N6OS
Molecular Weight326.39 g/mol
Exact Mass326.09
IUPAC Name1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-phenylthiourea
SMILESO=C(Cn1nnc2ccccc21)NNC(=S)Nc1ccccc1
InChIInChI=1S/C15H14N6OS/c22-14(10-21-13-9-5-4-8-12(13)17-20-21)18-19-15(23)16-11-6-2-1-3-7-11/h1-9H,10H2,(H,18,22)(H2,16,19,23)
InChIKeyIFICMEPIGRMJNE-UHFFFAOYSA-N
XLogP1.45
TPSA83.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 51.45
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'}

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Related Compounds

1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-(4-chlorophenyl)thiourea
CID 990282
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
4-[[2-(benzotriazol-1-yl)acetyl]amino]benzoic acid
CID 855546
1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 8627557
2-(benzotriazol-1-yl)-N-[4-(tetrazol-1-yl)phenyl]acetamide
CID 857306
N-(3-acetylphenyl)-2-(benzotriazol-1-yl)acetamide
CID 863030
methyl 4-[[2-(benzotriazol-1-yl)acetyl]amino]benzoate
CID 645249
N-[3-[[2-(benzotriazol-1-yl)acetyl]amino]phenyl]-2,2-dimethylpropanamide
CID 24657521
N-[4-(azepan-1-yl)phenyl]-2-(benzotriazol-1-yl)acetamide
CID 17421387
methyl N-[2-[[[2-(benzotriazol-1-yl)acetyl]amino]carbamoylamino]ethyl]carbamate
CID 166386173

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-phenylthiourea?
The IUPAC name of 1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-phenylthiourea (CID 848903) is 1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-phenylthiourea.
What is the SMILES notation for 1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-phenylthiourea?
The canonical SMILES for 1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-phenylthiourea is O=C(Cn1nnc2ccccc21)NNC(=S)Nc1ccccc1.
What is the InChIKey of 1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-phenylthiourea?
The InChIKey is IFICMEPIGRMJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N6OS/c22-14(10-21-13-9-5-4-8-12(13)17-20-21)18-19-15(23)16-11-6-2-1-3-7-11/h1-9H,10H2,(H,18,22)(H2,16,19,23).
What are the key properties of 1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-phenylthiourea?
1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-phenylthiourea has a molecular weight of 326.39 g/mol, XLogP of 1.45, 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-phenylthiourea is sourced from PubChem (CID 848903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).