1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[(4-propan-2-ylbenzoyl)amino]thiourea

C19H29N3OS — CID 11946188

IUPAC1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[(4-propan-2-ylbenzoyl)amino]thiourea
SMILESCC(C)c1ccc(C(=O)NNC(=S)N[C@H]2CCC[C@H](C)[C@H]2C)cc1
InChIInChI=1S/C19H29N3OS/c1-12(2)15-8-10-16(11-9-15)18(23)21-22-19(24)20-17-7-5-6-13(3)14(17)4/h8-14,17H,5-7H2,1-4H3,(H,21,23)(H2,20,22,24)/t13-,14+,17-/m0/s1
InChIKeyYEWAQAFRZXWIQF-VBQJREDUSA-N
MW347.53 g/mol
LogP3.74
Rot. Bonds3

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

1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[(4-propan-2-ylbenzoyl)amino]thiourea (PubChem CID 11946188) has the molecular formula C19H29N3OS and a molecular weight of 347.53 g/mol. Its IUPAC name is 1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[(4-propan-2-ylbenzoyl)amino]thiourea.

Molecular Properties

Compound Name1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[(4-propan-2-ylbenzoyl)amino]thiourea
PubChem CID11946188
Molecular FormulaC19H29N3OS
Molecular Weight347.53 g/mol
Exact Mass347.20
IUPAC Name1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[(4-propan-2-ylbenzoyl)amino]thiourea
SMILESCC(C)c1ccc(C(=O)NNC(=S)N[C@H]2CCC[C@H](C)[C@H]2C)cc1
InChIInChI=1S/C19H29N3OS/c1-12(2)15-8-10-16(11-9-15)18(23)21-22-19(24)20-17-7-5-6-13(3)14(17)4/h8-14,17H,5-7H2,1-4H3,(H,21,23)(H2,20,22,24)/t13-,14+,17-/m0/s1
InChIKeyYEWAQAFRZXWIQF-VBQJREDUSA-N
XLogP3.74
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.53
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[(4-propan-2-ylbenzoyl)amino]thiourea
CID 11946189
1-[(4-chlorobenzoyl)amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea
CID 11946080
methyl 4-[[[(1S,2R,3R)-2,3-dimethylcyclohexyl]carbamothioylamino]carbamoyl]benzoate
CID 11946360
1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[(4-nitrobenzoyl)amino]thiourea
CID 11946097
1-[(6-chloropyridine-3-carbonyl)amino]-3-[(1S,2R,3S)-2,3-dimethylcyclohexyl]thiourea
CID 11946208
1-[(3,4-dimethoxybenzoyl)amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea
CID 11946300
1-[(3,4-dimethoxybenzoyl)amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea
CID 11946299
1-[(5-chlorothiophene-2-carbonyl)amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea
CID 11946164
1-[(1S,2R)-2-methylcyclohexyl]-3-[(4-propan-2-yloxybenzoyl)amino]thiourea
CID 8742262
1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]thiourea
CID 11927440
1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(2,2-diphenylacetyl)amino]thiourea
CID 11946242
1-[(5-chloro-2-fluorobenzoyl)amino]-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea
CID 11936447

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[(4-propan-2-ylbenzoyl)amino]thiourea?
The IUPAC name of 1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[(4-propan-2-ylbenzoyl)amino]thiourea (CID 11946188) is 1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[(4-propan-2-ylbenzoyl)amino]thiourea.
What is the SMILES notation for 1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[(4-propan-2-ylbenzoyl)amino]thiourea?
The canonical SMILES for 1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[(4-propan-2-ylbenzoyl)amino]thiourea is CC(C)c1ccc(C(=O)NNC(=S)N[C@H]2CCC[C@H](C)[C@H]2C)cc1.
What is the InChIKey of 1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[(4-propan-2-ylbenzoyl)amino]thiourea?
The InChIKey is YEWAQAFRZXWIQF-VBQJREDUSA-N. The full InChI is InChI=1S/C19H29N3OS/c1-12(2)15-8-10-16(11-9-15)18(23)21-22-19(24)20-17-7-5-6-13(3)14(17)4/h8-14,17H,5-7H2,1-4H3,(H,21,23)(H2,20,22,24)/t13-,14+,17-/m0/s1.
What are the key properties of 1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[(4-propan-2-ylbenzoyl)amino]thiourea?
1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[(4-propan-2-ylbenzoyl)amino]thiourea has a molecular weight of 347.53 g/mol, XLogP of 3.74, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[(4-propan-2-ylbenzoyl)amino]thiourea is sourced from PubChem (CID 11946188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).