methyl 4-[[[(1S,2R,3R)-2,3-dimethylcyclohexyl]carbamothioylamino]carbamoyl]benzoate

C18H25N3O3S — CID 11946360

IUPACmethyl 4-[[[(1S,2R,3R)-2,3-dimethylcyclohexyl]carbamothioylamino]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NNC(=S)N[C@H]2CCC[C@@H](C)[C@H]2C)cc1
InChIInChI=1S/C18H25N3O3S/c1-11-5-4-6-15(12(11)2)19-18(25)21-20-16(22)13-7-9-14(10-8-13)17(23)24-3/h7-12,15H,4-6H2,1-3H3,(H,20,22)(H2,19,21,25)/t11-,12-,15+/m1/s1
InChIKeyCKLXLLOXDAAMOY-JMSVASOKSA-N
MW363.48 g/mol
LogP2.41
Rot. Bonds3

About methyl 4-[[[(1S,2R,3R)-2,3-dimethylcyclohexyl]carbamothioylamino]carbamoyl]benzoate

methyl 4-[[[(1S,2R,3R)-2,3-dimethylcyclohexyl]carbamothioylamino]carbamoyl]benzoate (PubChem CID 11946360) has the molecular formula C18H25N3O3S and a molecular weight of 363.48 g/mol. Its IUPAC name is methyl 4-[[[(1S,2R,3R)-2,3-dimethylcyclohexyl]carbamothioylamino]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[(1S,2R,3R)-2,3-dimethylcyclohexyl]carbamothioylamino]carbamoyl]benzoate
PubChem CID11946360
Molecular FormulaC18H25N3O3S
Molecular Weight363.48 g/mol
Exact Mass363.16
IUPAC Namemethyl 4-[[[(1S,2R,3R)-2,3-dimethylcyclohexyl]carbamothioylamino]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NNC(=S)N[C@H]2CCC[C@@H](C)[C@H]2C)cc1
InChIInChI=1S/C18H25N3O3S/c1-11-5-4-6-15(12(11)2)19-18(25)21-20-16(22)13-7-9-14(10-8-13)17(23)24-3/h7-12,15H,4-6H2,1-3H3,(H,20,22)(H2,19,21,25)/t11-,12-,15+/m1/s1
InChIKeyCKLXLLOXDAAMOY-JMSVASOKSA-N
XLogP2.41
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[(4-chlorobenzoyl)amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea
CID 11946080
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-[(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-[(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-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[[3-(methoxymethyl)benzoyl]amino]thiourea
CID 11937231
1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]thiourea
CID 11927440
1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]thiourea
CID 11937262
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-methoxybenzamide
CID 51665263
1-[(1S,2R)-2-methylcyclohexyl]-3-[(4-propan-2-yloxybenzoyl)amino]thiourea
CID 8742262

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[(1S,2R,3R)-2,3-dimethylcyclohexyl]carbamothioylamino]carbamoyl]benzoate?
The IUPAC name of methyl 4-[[[(1S,2R,3R)-2,3-dimethylcyclohexyl]carbamothioylamino]carbamoyl]benzoate (CID 11946360) is methyl 4-[[[(1S,2R,3R)-2,3-dimethylcyclohexyl]carbamothioylamino]carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[[(1S,2R,3R)-2,3-dimethylcyclohexyl]carbamothioylamino]carbamoyl]benzoate?
The canonical SMILES for methyl 4-[[[(1S,2R,3R)-2,3-dimethylcyclohexyl]carbamothioylamino]carbamoyl]benzoate is COC(=O)c1ccc(C(=O)NNC(=S)N[C@H]2CCC[C@@H](C)[C@H]2C)cc1.
What is the InChIKey of methyl 4-[[[(1S,2R,3R)-2,3-dimethylcyclohexyl]carbamothioylamino]carbamoyl]benzoate?
The InChIKey is CKLXLLOXDAAMOY-JMSVASOKSA-N. The full InChI is InChI=1S/C18H25N3O3S/c1-11-5-4-6-15(12(11)2)19-18(25)21-20-16(22)13-7-9-14(10-8-13)17(23)24-3/h7-12,15H,4-6H2,1-3H3,(H,20,22)(H2,19,21,25)/t11-,12-,15+/m1/s1.
What are the key properties of methyl 4-[[[(1S,2R,3R)-2,3-dimethylcyclohexyl]carbamothioylamino]carbamoyl]benzoate?
methyl 4-[[[(1S,2R,3R)-2,3-dimethylcyclohexyl]carbamothioylamino]carbamoyl]benzoate has a molecular weight of 363.48 g/mol, XLogP of 2.41, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[(1S,2R,3R)-2,3-dimethylcyclohexyl]carbamothioylamino]carbamoyl]benzoate is sourced from PubChem (CID 11946360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).