[3-[[(2,6-dimethylphenoxy)carbothioylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamic acid

C20H30N2O3S — CID 118643317

IUPAC[3-[[(2,6-dimethylphenoxy)carbothioylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamic acid
SMILESCc1cccc(C)c1OC(=S)NCC1(C)CC(NC(=O)O)CC(C)(C)C1
InChIInChI=1S/C20H30N2O3S/c1-13-7-6-8-14(2)16(13)25-18(26)21-12-20(5)10-15(22-17(23)24)9-19(3,4)11-20/h6-8,15,22H,9-12H2,1-5H3,(H,21,26)(H,23,24)
InChIKeyJFXOPMJVEPJFRU-UHFFFAOYSA-N
MW378.54 g/mol
LogP4.41
Rot. Bonds4

About [3-[[(2,6-dimethylphenoxy)carbothioylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamic acid

[3-[[(2,6-dimethylphenoxy)carbothioylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamic acid (PubChem CID 118643317) has the molecular formula C20H30N2O3S and a molecular weight of 378.54 g/mol. Its IUPAC name is [3-[[(2,6-dimethylphenoxy)carbothioylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamic acid.

Molecular Properties

Compound Name[3-[[(2,6-dimethylphenoxy)carbothioylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamic acid
PubChem CID118643317
Molecular FormulaC20H30N2O3S
Molecular Weight378.54 g/mol
Exact Mass378.20
IUPAC Name[3-[[(2,6-dimethylphenoxy)carbothioylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamic acid
SMILESCc1cccc(C)c1OC(=S)NCC1(C)CC(NC(=O)O)CC(C)(C)C1
InChIInChI=1S/C20H30N2O3S/c1-13-7-6-8-14(2)16(13)25-18(26)21-12-20(5)10-15(22-17(23)24)9-19(3,4)11-20/h6-8,15,22H,9-12H2,1-5H3,(H,21,26)(H,23,24)
InChIKeyJFXOPMJVEPJFRU-UHFFFAOYSA-N
XLogP4.41
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.54
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

O-phenyl N-[[1,3,3-trimethyl-5-(phenylsulfanylcarbonylamino)cyclohexyl]methyl]carbamothioate
CID 140658764
(2,6-dimethylphenyl) 2-[3-[[(2,6-dimethylphenoxy)carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetate
CID 162050760
phenyl N-[(5-benzamido-1,3,3-trimethylcyclohexyl)methyl]carbamate
CID 121431628
2-phenoxy-N-[[(1R,5R)-1,3,3-trimethyl-5-[(2-phenoxyacetyl)amino]cyclohexyl]methyl]acetamide
CID 42564040
2,6-dichloro-N-[[5-[(2,6-dichlorobenzoyl)amino]-1,3,3-trimethylcyclohexyl]methyl]benzamide
CID 4676998
[3-[[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamic acid
CID 91161859
[3-[(dodecoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamic acid
CID 154014296
2-(2-methylphenyl)-N-[[(1R,5S)-1,3,3-trimethyl-5-[[2-(2-methylphenyl)quinoline-4-carbonyl]amino]cyclohexyl]methyl]quinoline-4-carboxamide
CID 40732776
3-fluoro-N-[[(1R,5S)-5-[(3-fluorobenzoyl)amino]-1,3,3-trimethylcyclohexyl]methyl]benzamide
CID 7427818
(2,3-dipentylphenyl) N-[3-[[(2,3-dipentylphenoxy)carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate
CID 67224751
2-chloro-N-[[(1R,5S)-5-[(2-chlorobenzoyl)amino]-1,3,3-trimethylcyclohexyl]methyl]benzamide
CID 40738067
2-(4-phenylphenoxy)-N-[[(1R,5R)-1,3,3-trimethyl-5-[[2-(4-phenylphenoxy)acetyl]amino]cyclohexyl]methyl]acetamide
CID 98389050

Frequently Asked Questions

What is the IUPAC name of [3-[[(2,6-dimethylphenoxy)carbothioylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamic acid?
The IUPAC name of [3-[[(2,6-dimethylphenoxy)carbothioylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamic acid (CID 118643317) is [3-[[(2,6-dimethylphenoxy)carbothioylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamic acid.
What is the SMILES notation for [3-[[(2,6-dimethylphenoxy)carbothioylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamic acid?
The canonical SMILES for [3-[[(2,6-dimethylphenoxy)carbothioylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamic acid is Cc1cccc(C)c1OC(=S)NCC1(C)CC(NC(=O)O)CC(C)(C)C1.
What is the InChIKey of [3-[[(2,6-dimethylphenoxy)carbothioylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamic acid?
The InChIKey is JFXOPMJVEPJFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O3S/c1-13-7-6-8-14(2)16(13)25-18(26)21-12-20(5)10-15(22-17(23)24)9-19(3,4)11-20/h6-8,15,22H,9-12H2,1-5H3,(H,21,26)(H,23,24).
What are the key properties of [3-[[(2,6-dimethylphenoxy)carbothioylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamic acid?
[3-[[(2,6-dimethylphenoxy)carbothioylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamic acid has a molecular weight of 378.54 g/mol, XLogP of 4.41, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(2,6-dimethylphenoxy)carbothioylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamic acid is sourced from PubChem (CID 118643317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).