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

C15H20N6OS — CID 848937

IUPAC1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-cyclohexylthiourea
SMILESO=C(Cn1nnc2ccccc21)NNC(=S)NC1CCCCC1
InChIInChI=1S/C15H20N6OS/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/h4-5,8-9,11H,1-3,6-7,10H2,(H,18,22)(H2,16,19,23)
InChIKeyIBPRMHMWTMPCPV-UHFFFAOYSA-N
MW332.43 g/mol
LogP1.26
Rot. Bonds3

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

1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-cyclohexylthiourea (PubChem CID 848937) has the molecular formula C15H20N6OS and a molecular weight of 332.43 g/mol. Its IUPAC name is 1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-cyclohexylthiourea.

Molecular Properties

Compound Name1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-cyclohexylthiourea
PubChem CID848937
Molecular FormulaC15H20N6OS
Molecular Weight332.43 g/mol
Exact Mass332.14
IUPAC Name1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-cyclohexylthiourea
SMILESO=C(Cn1nnc2ccccc21)NNC(=S)NC1CCCCC1
InChIInChI=1S/C15H20N6OS/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/h4-5,8-9,11H,1-3,6-7,10H2,(H,18,22)(H2,16,19,23)
InChIKeyIBPRMHMWTMPCPV-UHFFFAOYSA-N
XLogP1.26
TPSA83.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 51.26
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

3-(1H-benzo[d][1,2,3]triazol-1-yl)propanehydrazide
CID 949773
2-(1H-1,2,3-benzotriazol-1-yl)acetohydrazide
CID 3859328
2-Benzotriazol-1-yl-N-cyclohexyl-acetamide
CID 648490
N-[(1S)-1-(cyclohexylcarbamoyl)-2-methyl-propyl]benzotriazole-1-carboxamide
CID 5273754
N-[1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]benzotriazole-1-carboxamide
CID 44387962
5-(benzotriazol-1-yl)-3-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 145957827
2-Benzotriazol-1-YL-acetamide
CID 2308125
Benzotriazol-1-ylmethyl-cyclohexylamine
CID 814555
1-(Benzotriazole-1-carbonylamino)-3-cyclohexylurea
CID 71660972
1-(Benzotriazole-1-carbonylamino)-3-cyclopentylurea
CID 178302573
1-((r,s)-1-Benzotriazol-1-yl-2-methyl-propyl)-3-phenyl-thiourea
CID 3770689
1-[[2-(Benzotriazol-1-yl)acetyl]amino]-3-(4-fluorophenyl)thiourea
CID 848935

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-cyclohexylthiourea?
The IUPAC name of 1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-cyclohexylthiourea (CID 848937) is 1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-cyclohexylthiourea.
What is the SMILES notation for 1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-cyclohexylthiourea?
The canonical SMILES for 1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-cyclohexylthiourea is O=C(Cn1nnc2ccccc21)NNC(=S)NC1CCCCC1.
What is the InChIKey of 1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-cyclohexylthiourea?
The InChIKey is IBPRMHMWTMPCPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6OS/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/h4-5,8-9,11H,1-3,6-7,10H2,(H,18,22)(H2,16,19,23).
What are the key properties of 1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-cyclohexylthiourea?
1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-cyclohexylthiourea has a molecular weight of 332.43 g/mol, XLogP of 1.26, 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-cyclohexylthiourea is sourced from PubChem (CID 848937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).