[4-(benzoylcarbamothioylamino)cyclohexyl]methyl-tert-butylcarbamic acid

C20H29N3O3S — CID 54093188

IUPAC[4-(benzoylcarbamothioylamino)cyclohexyl]methyl-tert-butylcarbamic acid
SMILESCC(C)(C)N(CC1CCC(NC(=S)NC(=O)c2ccccc2)CC1)C(=O)O
InChIInChI=1S/C20H29N3O3S/c1-20(2,3)23(19(25)26)13-14-9-11-16(12-10-14)21-18(27)22-17(24)15-7-5-4-6-8-15/h4-8,14,16H,9-13H2,1-3H3,(H,25,26)(H2,21,22,24,27)
InChIKeyMVHKWJDWBLQILH-UHFFFAOYSA-N
MW391.54 g/mol
LogP3.63
Rot. Bonds4

About [4-(benzoylcarbamothioylamino)cyclohexyl]methyl-tert-butylcarbamic acid

[4-(benzoylcarbamothioylamino)cyclohexyl]methyl-tert-butylcarbamic acid (PubChem CID 54093188) has the molecular formula C20H29N3O3S and a molecular weight of 391.54 g/mol. Its IUPAC name is [4-(benzoylcarbamothioylamino)cyclohexyl]methyl-tert-butylcarbamic acid.

Molecular Properties

Compound Name[4-(benzoylcarbamothioylamino)cyclohexyl]methyl-tert-butylcarbamic acid
PubChem CID54093188
Molecular FormulaC20H29N3O3S
Molecular Weight391.54 g/mol
Exact Mass391.19
IUPAC Name[4-(benzoylcarbamothioylamino)cyclohexyl]methyl-tert-butylcarbamic acid
SMILESCC(C)(C)N(CC1CCC(NC(=S)NC(=O)c2ccccc2)CC1)C(=O)O
InChIInChI=1S/C20H29N3O3S/c1-20(2,3)23(19(25)26)13-14-9-11-16(12-10-14)21-18(27)22-17(24)15-7-5-4-6-8-15/h4-8,14,16H,9-13H2,1-3H3,(H,25,26)(H2,21,22,24,27)
InChIKeyMVHKWJDWBLQILH-UHFFFAOYSA-N
XLogP3.63
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 53.63
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

N-(cyclopropylcarbamothioyl)benzamide
CID 3620996
3-(benzoylcarbamothioylamino)propyl-tert-butylcarbamic acid
CID 118379604
tert-butyl 4-(benzoylcarbamothioylamino)piperidine-1-carboxylate
CID 75480976
N-[[4-(2-methylpropanoylamino)cyclohexyl]methylcarbamothioyl]benzamide
CID 22253971
N-[4-(2-methylpropyl)cyclohexyl]benzamide
CID 165058594
N-(cyclohexylcarbamothioyl)-4-methylbenzamide
CID 923682
N-(benzoylcarbamothioyl)benzamide;ethene
CID 157078951
methyl 4-(cyclopentylcarbamothioylcarbamoyl)benzoate
CID 17178596
4-chloro-N-(cyclopentylcarbamothioyl)benzamide
CID 4922300
tert-butyl 4-(benzoylcarbamoylamino)piperidine-1-carboxylate
CID 58602980
1-phenyl-3-(4-propylcyclohexyl)thiourea
CID 115591592
N-[3-(2-aminopropan-2-yl)cyclopentyl]benzamide
CID 175565792

Frequently Asked Questions

What is the IUPAC name of [4-(benzoylcarbamothioylamino)cyclohexyl]methyl-tert-butylcarbamic acid?
The IUPAC name of [4-(benzoylcarbamothioylamino)cyclohexyl]methyl-tert-butylcarbamic acid (CID 54093188) is [4-(benzoylcarbamothioylamino)cyclohexyl]methyl-tert-butylcarbamic acid.
What is the SMILES notation for [4-(benzoylcarbamothioylamino)cyclohexyl]methyl-tert-butylcarbamic acid?
The canonical SMILES for [4-(benzoylcarbamothioylamino)cyclohexyl]methyl-tert-butylcarbamic acid is CC(C)(C)N(CC1CCC(NC(=S)NC(=O)c2ccccc2)CC1)C(=O)O.
What is the InChIKey of [4-(benzoylcarbamothioylamino)cyclohexyl]methyl-tert-butylcarbamic acid?
The InChIKey is MVHKWJDWBLQILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3S/c1-20(2,3)23(19(25)26)13-14-9-11-16(12-10-14)21-18(27)22-17(24)15-7-5-4-6-8-15/h4-8,14,16H,9-13H2,1-3H3,(H,25,26)(H2,21,22,24,27).
What are the key properties of [4-(benzoylcarbamothioylamino)cyclohexyl]methyl-tert-butylcarbamic acid?
[4-(benzoylcarbamothioylamino)cyclohexyl]methyl-tert-butylcarbamic acid has a molecular weight of 391.54 g/mol, XLogP of 3.63, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzoylcarbamothioylamino)cyclohexyl]methyl-tert-butylcarbamic acid is sourced from PubChem (CID 54093188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).