methyl 4-methyl-3-[[(1R,2R)-2-methylcyclohexyl]carbamothioylamino]benzoate

C17H24N2O2S — CID 8659762

IUPACmethyl 4-methyl-3-[[(1R,2R)-2-methylcyclohexyl]carbamothioylamino]benzoate
SMILESCOC(=O)c1ccc(C)c(NC(=S)N[C@@H]2CCCC[C@H]2C)c1
InChIInChI=1S/C17H24N2O2S/c1-11-6-4-5-7-14(11)18-17(22)19-15-10-13(16(20)21-3)9-8-12(15)2/h8-11,14H,4-7H2,1-3H3,(H2,18,19,22)/t11-,14-/m1/s1
InChIKeyOUXMSLCMCQTREM-BXUZGUMPSA-N
MW320.46 g/mol
LogP3.65
Rot. Bonds3

About methyl 4-methyl-3-[[(1R,2R)-2-methylcyclohexyl]carbamothioylamino]benzoate

methyl 4-methyl-3-[[(1R,2R)-2-methylcyclohexyl]carbamothioylamino]benzoate (PubChem CID 8659762) has the molecular formula C17H24N2O2S and a molecular weight of 320.46 g/mol. Its IUPAC name is methyl 4-methyl-3-[[(1R,2R)-2-methylcyclohexyl]carbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-methyl-3-[[(1R,2R)-2-methylcyclohexyl]carbamothioylamino]benzoate
PubChem CID8659762
Molecular FormulaC17H24N2O2S
Molecular Weight320.46 g/mol
Exact Mass320.16
IUPAC Namemethyl 4-methyl-3-[[(1R,2R)-2-methylcyclohexyl]carbamothioylamino]benzoate
SMILESCOC(=O)c1ccc(C)c(NC(=S)N[C@@H]2CCCC[C@H]2C)c1
InChIInChI=1S/C17H24N2O2S/c1-11-6-4-5-7-14(11)18-17(22)19-15-10-13(16(20)21-3)9-8-12(15)2/h8-11,14H,4-7H2,1-3H3,(H2,18,19,22)/t11-,14-/m1/s1
InChIKeyOUXMSLCMCQTREM-BXUZGUMPSA-N
XLogP3.65
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze methyl 4-methyl-3-[[(1R,2R)-2-methylcyclohexyl]carbamothioylamino]benzoate with MolForge

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Related Compounds

methyl 3-[[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]-4-methylbenzoate
CID 100593319
1-[(1S,2R)-2-methylcyclohexyl]-3-(2-methyl-5-nitrophenyl)thiourea
CID 8620245
1-(4,5-dimethoxy-2-methylphenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 8660196
methyl 4-amino-3-[(2-methylcyclohexyl)amino]benzoate
CID 82784954
methyl 4-methyl-3-[(3-methylpyrrolidine-2-carbonyl)amino]benzoate
CID 102777692
methyl 3-[(1-cyclopropylcyclopentyl)carbamothioylamino]-4-methylbenzoate
CID 100768420
ethyl 4-[(2-methylcyclohexyl)carbamothioylamino]benzoate
CID 17283646
N-[2,5-dimethoxy-4-[[(1S,2R)-2-methylcyclohexyl]carbamothioylamino]phenyl]benzamide
CID 8660288
methyl 3-[[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]carbamothioylamino]-4-methylbenzoate
CID 100728611
1-(2,4-dimethylphenyl)-3-[[(1S,2R)-2-methylcyclohexyl]carbamothioylamino]thiourea
CID 8617074
methyl 3-(2,4-dimethylpentan-3-ylcarbamothioylamino)-4-methylbenzoate
CID 100594655
1-(3,5-dimethylphenyl)-3-[(1R,2R)-2-methylcyclohexyl]thiourea
CID 8616302

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-[[(1R,2R)-2-methylcyclohexyl]carbamothioylamino]benzoate?
The IUPAC name of methyl 4-methyl-3-[[(1R,2R)-2-methylcyclohexyl]carbamothioylamino]benzoate (CID 8659762) is methyl 4-methyl-3-[[(1R,2R)-2-methylcyclohexyl]carbamothioylamino]benzoate.
What is the SMILES notation for methyl 4-methyl-3-[[(1R,2R)-2-methylcyclohexyl]carbamothioylamino]benzoate?
The canonical SMILES for methyl 4-methyl-3-[[(1R,2R)-2-methylcyclohexyl]carbamothioylamino]benzoate is COC(=O)c1ccc(C)c(NC(=S)N[C@@H]2CCCC[C@H]2C)c1.
What is the InChIKey of methyl 4-methyl-3-[[(1R,2R)-2-methylcyclohexyl]carbamothioylamino]benzoate?
The InChIKey is OUXMSLCMCQTREM-BXUZGUMPSA-N. The full InChI is InChI=1S/C17H24N2O2S/c1-11-6-4-5-7-14(11)18-17(22)19-15-10-13(16(20)21-3)9-8-12(15)2/h8-11,14H,4-7H2,1-3H3,(H2,18,19,22)/t11-,14-/m1/s1.
What are the key properties of methyl 4-methyl-3-[[(1R,2R)-2-methylcyclohexyl]carbamothioylamino]benzoate?
methyl 4-methyl-3-[[(1R,2R)-2-methylcyclohexyl]carbamothioylamino]benzoate has a molecular weight of 320.46 g/mol, XLogP of 3.65, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-[[(1R,2R)-2-methylcyclohexyl]carbamothioylamino]benzoate is sourced from PubChem (CID 8659762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).