1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea

C16H22N6OS — CID 8627557

IUPAC1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea
SMILESC[C@H]1CCCC[C@H]1NC(=S)NNC(=O)Cn1nnc2ccccc21
InChIInChI=1S/C16H22N6OS/c1-11-6-2-3-7-12(11)17-16(24)20-19-15(23)10-22-14-9-5-4-8-13(14)18-21-22/h4-5,8-9,11-12H,2-3,6-7,10H2,1H3,(H,19,23)(H2,17,20,24)/t11-,12+/m0/s1
InChIKeyJVMAWDPVJCUYCX-NWDGAFQWSA-N
MW346.46 g/mol
LogP1.51
Rot. Bonds3

About 1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea

1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea (PubChem CID 8627557) has the molecular formula C16H22N6OS and a molecular weight of 346.46 g/mol. Its IUPAC name is 1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea.

Molecular Properties

Compound Name1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea
PubChem CID8627557
Molecular FormulaC16H22N6OS
Molecular Weight346.46 g/mol
Exact Mass346.16
IUPAC Name1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea
SMILESC[C@H]1CCCC[C@H]1NC(=S)NNC(=O)Cn1nnc2ccccc21
InChIInChI=1S/C16H22N6OS/c1-11-6-2-3-7-12(11)17-16(24)20-19-15(23)10-22-14-9-5-4-8-13(14)18-21-22/h4-5,8-9,11-12H,2-3,6-7,10H2,1H3,(H,19,23)(H2,17,20,24)/t11-,12+/m0/s1
InChIKeyJVMAWDPVJCUYCX-NWDGAFQWSA-N
XLogP1.51
TPSA83.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 51.51
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

2-(benzotriazol-1-yl)-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 8025550
1-(2-methylcyclohexyl)-3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]thiourea
CID 55501458
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-(2-phenylethyl)thiourea
CID 8627449
N-methyl-N-[2-[2-[(2-methylcyclohexyl)carbamothioyl]hydrazinyl]-2-oxoethyl]benzamide
CID 55577231
2-(benzotriazol-1-yl)-1-cyclohexylethanone
CID 115579305
1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-(4-ethoxyphenyl)thiourea
CID 8618020
1-[(1S,2R)-2-methylcyclohexyl]-3-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]thiourea
CID 8696392
1-[[2-(2-fluorophenoxy)acetyl]amino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea
CID 8728397
1-[[2-(2-fluorophenoxy)acetyl]amino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 11932537
1-[(1R,2S)-2-methylcyclohexyl]-3-(pyridine-2-carbonylamino)thiourea
CID 8656598

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea?
The IUPAC name of 1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea (CID 8627557) is 1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea.
What is the SMILES notation for 1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea?
The canonical SMILES for 1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea is C[C@H]1CCCC[C@H]1NC(=S)NNC(=O)Cn1nnc2ccccc21.
What is the InChIKey of 1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea?
The InChIKey is JVMAWDPVJCUYCX-NWDGAFQWSA-N. The full InChI is InChI=1S/C16H22N6OS/c1-11-6-2-3-7-12(11)17-16(24)20-19-15(23)10-22-14-9-5-4-8-13(14)18-21-22/h4-5,8-9,11-12H,2-3,6-7,10H2,1H3,(H,19,23)(H2,17,20,24)/t11-,12+/m0/s1.
What are the key properties of 1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea?
1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea has a molecular weight of 346.46 g/mol, XLogP of 1.51, 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-[(1R,2S)-2-methylcyclohexyl]thiourea is sourced from PubChem (CID 8627557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).