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

C17H18N6OS — CID 8627449

IUPAC1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-(2-phenylethyl)thiourea
SMILESO=C(Cn1nnc2ccccc21)NNC(=S)NCCc1ccccc1
InChIInChI=1S/C17H18N6OS/c24-16(12-23-15-9-5-4-8-14(15)19-22-23)20-21-17(25)18-11-10-13-6-2-1-3-7-13/h1-9H,10-12H2,(H,20,24)(H2,18,21,25)
InChIKeyRBFOQANVGVMTMY-UHFFFAOYSA-N
MW354.44 g/mol
LogP1.17
Rot. Bonds5

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

1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-(2-phenylethyl)thiourea (PubChem CID 8627449) has the molecular formula C17H18N6OS and a molecular weight of 354.44 g/mol. Its IUPAC name is 1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-(2-phenylethyl)thiourea
PubChem CID8627449
Molecular FormulaC17H18N6OS
Molecular Weight354.44 g/mol
Exact Mass354.13
IUPAC Name1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-(2-phenylethyl)thiourea
SMILESO=C(Cn1nnc2ccccc21)NNC(=S)NCCc1ccccc1
InChIInChI=1S/C17H18N6OS/c24-16(12-23-15-9-5-4-8-14(15)19-22-23)20-21-17(25)18-11-10-13-6-2-1-3-7-13/h1-9H,10-12H2,(H,20,24)(H2,18,21,25)
InChIKeyRBFOQANVGVMTMY-UHFFFAOYSA-N
XLogP1.17
TPSA83.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 51.17
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-phenylthiourea
CID 848903
1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-(4-chlorophenyl)thiourea
CID 990282
1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-[4-(difluoromethylsulfanyl)phenyl]thiourea
CID 8618042
N-(2-phenylethyl)benzotriazole-1-carbothioamide
CID 23624596
methyl N-[2-[[[2-(benzotriazol-1-yl)acetyl]amino]carbamoylamino]ethyl]carbamate
CID 166386173
1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 8627557
1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-(4-ethoxyphenyl)thiourea
CID 8618020
[2-(benzylamino)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate
CID 2554046
1-[[2-(2-oxoazepan-1-yl)acetyl]amino]-3-(2-phenylethyl)thiourea
CID 8677167
2-(benzotriazol-1-yl)-N-[2-(dimethylamino)ethyl]acetamide
CID 10377301
N-(benzotriazol-1-ylmethyl)propanamide
CID 3767707
2-(benzotriazol-1-yl)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]acetamide
CID 51284087

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-(2-phenylethyl)thiourea?
The IUPAC name of 1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-(2-phenylethyl)thiourea (CID 8627449) is 1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-(2-phenylethyl)thiourea?
The canonical SMILES for 1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-(2-phenylethyl)thiourea is O=C(Cn1nnc2ccccc21)NNC(=S)NCCc1ccccc1.
What is the InChIKey of 1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-(2-phenylethyl)thiourea?
The InChIKey is RBFOQANVGVMTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6OS/c24-16(12-23-15-9-5-4-8-14(15)19-22-23)20-21-17(25)18-11-10-13-6-2-1-3-7-13/h1-9H,10-12H2,(H,20,24)(H2,18,21,25).
What are the key properties of 1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-(2-phenylethyl)thiourea?
1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-(2-phenylethyl)thiourea has a molecular weight of 354.44 g/mol, XLogP of 1.17, 5 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-(2-phenylethyl)thiourea is sourced from PubChem (CID 8627449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).