1-[(1S,2R)-2-methylcyclohexyl]-3-[(4-propan-2-yloxybenzoyl)amino]thiourea

C18H27N3O2S — CID 8742262

IUPAC1-[(1S,2R)-2-methylcyclohexyl]-3-[(4-propan-2-yloxybenzoyl)amino]thiourea
SMILESCC(C)Oc1ccc(C(=O)NNC(=S)N[C@H]2CCCC[C@H]2C)cc1
InChIInChI=1S/C18H27N3O2S/c1-12(2)23-15-10-8-14(9-11-15)17(22)20-21-18(24)19-16-7-5-4-6-13(16)3/h8-13,16H,4-7H2,1-3H3,(H,20,22)(H2,19,21,24)/t13-,16+/m1/s1
InChIKeyPYHCFBBPDBGHIK-CJNGLKHVSA-N
MW349.50 g/mol
LogP3.16
Rot. Bonds4

About 1-[(1S,2R)-2-methylcyclohexyl]-3-[(4-propan-2-yloxybenzoyl)amino]thiourea

1-[(1S,2R)-2-methylcyclohexyl]-3-[(4-propan-2-yloxybenzoyl)amino]thiourea (PubChem CID 8742262) has the molecular formula C18H27N3O2S and a molecular weight of 349.50 g/mol. Its IUPAC name is 1-[(1S,2R)-2-methylcyclohexyl]-3-[(4-propan-2-yloxybenzoyl)amino]thiourea.

Molecular Properties

Compound Name1-[(1S,2R)-2-methylcyclohexyl]-3-[(4-propan-2-yloxybenzoyl)amino]thiourea
PubChem CID8742262
Molecular FormulaC18H27N3O2S
Molecular Weight349.50 g/mol
Exact Mass349.18
IUPAC Name1-[(1S,2R)-2-methylcyclohexyl]-3-[(4-propan-2-yloxybenzoyl)amino]thiourea
SMILESCC(C)Oc1ccc(C(=O)NNC(=S)N[C@H]2CCCC[C@H]2C)cc1
InChIInChI=1S/C18H27N3O2S/c1-12(2)23-15-10-8-14(9-11-15)17(22)20-21-18(24)19-16-7-5-4-6-13(16)3/h8-13,16H,4-7H2,1-3H3,(H,20,22)(H2,19,21,24)/t13-,16+/m1/s1
InChIKeyPYHCFBBPDBGHIK-CJNGLKHVSA-N
XLogP3.16
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-propan-2-yl-3-[(4-propan-2-yloxybenzoyl)amino]thiourea
CID 7978085
1-[(3,4-dimethoxybenzoyl)amino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea
CID 8625077
1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[(4-propan-2-ylbenzoyl)amino]thiourea
CID 11946189
1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[(4-propan-2-ylbenzoyl)amino]thiourea
CID 11946188
1-[[(2R)-2-(4-cyanophenoxy)propanoyl]amino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea
CID 8768879
methyl 4-[[[(1S,2R,3R)-2,3-dimethylcyclohexyl]carbamothioylamino]carbamoyl]benzoate
CID 11946360
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-propan-2-yloxybenzoate
CID 2603433
1-[(1S,2S)-2-methylcyclohexyl]-3-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiourea
CID 8747962
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2-[(4-propan-2-yloxybenzoyl)amino]acetate
CID 42964960
1-[(1S,2R)-2-methylcyclohexyl]-3-[(3,4,5-trimethoxybenzoyl)amino]thiourea
CID 8624992
1-[(4-chlorobenzoyl)amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea
CID 11946080
N-(4-ethoxyphenyl)-4-[[(1S,2S)-2-methylcyclohexyl]carbamothioylamino]benzamide
CID 8614526

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R)-2-methylcyclohexyl]-3-[(4-propan-2-yloxybenzoyl)amino]thiourea?
The IUPAC name of 1-[(1S,2R)-2-methylcyclohexyl]-3-[(4-propan-2-yloxybenzoyl)amino]thiourea (CID 8742262) is 1-[(1S,2R)-2-methylcyclohexyl]-3-[(4-propan-2-yloxybenzoyl)amino]thiourea.
What is the SMILES notation for 1-[(1S,2R)-2-methylcyclohexyl]-3-[(4-propan-2-yloxybenzoyl)amino]thiourea?
The canonical SMILES for 1-[(1S,2R)-2-methylcyclohexyl]-3-[(4-propan-2-yloxybenzoyl)amino]thiourea is CC(C)Oc1ccc(C(=O)NNC(=S)N[C@H]2CCCC[C@H]2C)cc1.
What is the InChIKey of 1-[(1S,2R)-2-methylcyclohexyl]-3-[(4-propan-2-yloxybenzoyl)amino]thiourea?
The InChIKey is PYHCFBBPDBGHIK-CJNGLKHVSA-N. The full InChI is InChI=1S/C18H27N3O2S/c1-12(2)23-15-10-8-14(9-11-15)17(22)20-21-18(24)19-16-7-5-4-6-13(16)3/h8-13,16H,4-7H2,1-3H3,(H,20,22)(H2,19,21,24)/t13-,16+/m1/s1.
What are the key properties of 1-[(1S,2R)-2-methylcyclohexyl]-3-[(4-propan-2-yloxybenzoyl)amino]thiourea?
1-[(1S,2R)-2-methylcyclohexyl]-3-[(4-propan-2-yloxybenzoyl)amino]thiourea has a molecular weight of 349.50 g/mol, XLogP of 3.16, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R)-2-methylcyclohexyl]-3-[(4-propan-2-yloxybenzoyl)amino]thiourea is sourced from PubChem (CID 8742262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).