1-(2-methylcyclohexyl)-3-[(2-pyridin-1-ium-1-ylacetyl)amino]thiourea

C15H23N4OS+ — CID 166187929

IUPAC1-(2-methylcyclohexyl)-3-[(2-pyridin-1-ium-1-ylacetyl)amino]thiourea
SMILESCC1CCCCC1NC(=S)NNC(=O)C[n+]1ccccc1
InChIInChI=1S/C15H22N4OS/c1-12-7-3-4-8-13(12)16-15(21)18-17-14(20)11-19-9-5-2-6-10-19/h2,5-6,9-10,12-13H,3-4,7-8,11H2,1H3,(H2-,16,17,18,20,21)/p+1
InChIKeyVHNKOKJBSISAMM-UHFFFAOYSA-O
MW307.44 g/mol
LogP1.05
Rot. Bonds3

About 1-(2-methylcyclohexyl)-3-[(2-pyridin-1-ium-1-ylacetyl)amino]thiourea

1-(2-methylcyclohexyl)-3-[(2-pyridin-1-ium-1-ylacetyl)amino]thiourea (PubChem CID 166187929) has the molecular formula C15H23N4OS+ and a molecular weight of 307.44 g/mol. Its IUPAC name is 1-(2-methylcyclohexyl)-3-[(2-pyridin-1-ium-1-ylacetyl)amino]thiourea.

Molecular Properties

Compound Name1-(2-methylcyclohexyl)-3-[(2-pyridin-1-ium-1-ylacetyl)amino]thiourea
PubChem CID166187929
Molecular FormulaC15H23N4OS+
Molecular Weight307.44 g/mol
Exact Mass307.16
IUPAC Name1-(2-methylcyclohexyl)-3-[(2-pyridin-1-ium-1-ylacetyl)amino]thiourea
SMILESCC1CCCCC1NC(=S)NNC(=O)C[n+]1ccccc1
InChIInChI=1S/C15H22N4OS/c1-12-7-3-4-8-13(12)16-15(21)18-17-14(20)11-19-9-5-2-6-10-19/h2,5-6,9-10,12-13H,3-4,7-8,11H2,1H3,(H2-,16,17,18,20,21)/p+1
InChIKeyVHNKOKJBSISAMM-UHFFFAOYSA-O
XLogP1.05
TPSA57.04 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-methyl-N-[2-[2-[(2-methylcyclohexyl)carbamothioyl]hydrazinyl]-2-oxoethyl]benzamide
CID 55577231
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CID 11932537
1-[[2-(2-fluorophenoxy)acetyl]amino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea
CID 8728397
1-(2-methylcyclohexyl)-3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]thiourea
CID 55501458
1-[(2-hydroxybenzoyl)amino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 8669519
1-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea
CID 8730613
1-[(1R,2S)-2-methylcyclohexyl]-3-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]thiourea
CID 8746786
1-[(2-chlorobenzoyl)amino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 8657236
1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 8627557
1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-(3-phenylpropanoylamino)thiourea
CID 11946125
1-[(2-bromobenzoyl)amino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea
CID 8657284
1-[(1R,2S)-2-methylcyclohexyl]-3-(pyridine-2-carbonylamino)thiourea
CID 8656598

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylcyclohexyl)-3-[(2-pyridin-1-ium-1-ylacetyl)amino]thiourea?
The IUPAC name of 1-(2-methylcyclohexyl)-3-[(2-pyridin-1-ium-1-ylacetyl)amino]thiourea (CID 166187929) is 1-(2-methylcyclohexyl)-3-[(2-pyridin-1-ium-1-ylacetyl)amino]thiourea.
What is the SMILES notation for 1-(2-methylcyclohexyl)-3-[(2-pyridin-1-ium-1-ylacetyl)amino]thiourea?
The canonical SMILES for 1-(2-methylcyclohexyl)-3-[(2-pyridin-1-ium-1-ylacetyl)amino]thiourea is CC1CCCCC1NC(=S)NNC(=O)C[n+]1ccccc1.
What is the InChIKey of 1-(2-methylcyclohexyl)-3-[(2-pyridin-1-ium-1-ylacetyl)amino]thiourea?
The InChIKey is VHNKOKJBSISAMM-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H22N4OS/c1-12-7-3-4-8-13(12)16-15(21)18-17-14(20)11-19-9-5-2-6-10-19/h2,5-6,9-10,12-13H,3-4,7-8,11H2,1H3,(H2-,16,17,18,20,21)/p+1.
What are the key properties of 1-(2-methylcyclohexyl)-3-[(2-pyridin-1-ium-1-ylacetyl)amino]thiourea?
1-(2-methylcyclohexyl)-3-[(2-pyridin-1-ium-1-ylacetyl)amino]thiourea has a molecular weight of 307.44 g/mol, XLogP of 1.05, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylcyclohexyl)-3-[(2-pyridin-1-ium-1-ylacetyl)amino]thiourea is sourced from PubChem (CID 166187929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).