N-(methylcarbamothioyl)-N-[4-(2-methylpropanoylamino)cyclohexyl]benzamide

C19H27N3O2S — CID 154451376

IUPACN-(methylcarbamothioyl)-N-[4-(2-methylpropanoylamino)cyclohexyl]benzamide
SMILESCNC(=S)N(C(=O)c1ccccc1)C1CCC(NC(=O)C(C)C)CC1
InChIInChI=1S/C19H27N3O2S/c1-13(2)17(23)21-15-9-11-16(12-10-15)22(19(25)20-3)18(24)14-7-5-4-6-8-14/h4-8,13,15-16H,9-12H2,1-3H3,(H,20,25)(H,21,23)
InChIKeyQRHDMPOVLRSKRN-UHFFFAOYSA-N
MW361.51 g/mol
LogP2.72
Rot. Bonds4

About N-(methylcarbamothioyl)-N-[4-(2-methylpropanoylamino)cyclohexyl]benzamide

N-(methylcarbamothioyl)-N-[4-(2-methylpropanoylamino)cyclohexyl]benzamide (PubChem CID 154451376) has the molecular formula C19H27N3O2S and a molecular weight of 361.51 g/mol. Its IUPAC name is N-(methylcarbamothioyl)-N-[4-(2-methylpropanoylamino)cyclohexyl]benzamide.

Molecular Properties

Compound NameN-(methylcarbamothioyl)-N-[4-(2-methylpropanoylamino)cyclohexyl]benzamide
PubChem CID154451376
Molecular FormulaC19H27N3O2S
Molecular Weight361.51 g/mol
Exact Mass361.18
IUPAC NameN-(methylcarbamothioyl)-N-[4-(2-methylpropanoylamino)cyclohexyl]benzamide
SMILESCNC(=S)N(C(=O)c1ccccc1)C1CCC(NC(=O)C(C)C)CC1
InChIInChI=1S/C19H27N3O2S/c1-13(2)17(23)21-15-9-11-16(12-10-15)22(19(25)20-3)18(24)14-7-5-4-6-8-14/h4-8,13,15-16H,9-12H2,1-3H3,(H,20,25)(H,21,23)
InChIKeyQRHDMPOVLRSKRN-UHFFFAOYSA-N
XLogP2.72
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(2-methylpropanoylamino)cyclohexyl]methylcarbamothioyl]benzamide
CID 22253971
2-methyl-N-[4-(2-methylpropanoylamino)cyclohexyl]propanamide
CID 5083762
2-methyl-N-(3-phenylcyclobutyl)propanamide
CID 166834731
N-cyclopropyl-N-(2-methylpropyl)benzamide
CID 22118809
N-(cyclopropylcarbamothioyl)benzamide
CID 3620996
2-methyl-N-[4-[methyl-[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]propanamide
CID 167099516
[1-(cyclohexylamino)-1-oxopropan-2-yl] benzoate
CID 42902121
N-[(2R)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-N-propylbenzamide
CID 92982082
N-[(1S)-1-cyclopropylethyl]-N-phenylbenzamide
CID 6923930
2-methyl-N-[2-[(4-phenylcyclohexyl)amino]ethyl]propanamide
CID 28650865
bis[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] benzene-1,3-dicarboxylate
CID 9016814
2-methyl-N-[(1R)-2-phenylcyclohexyl]propanamide
CID 170769324

Frequently Asked Questions

What is the IUPAC name of N-(methylcarbamothioyl)-N-[4-(2-methylpropanoylamino)cyclohexyl]benzamide?
The IUPAC name of N-(methylcarbamothioyl)-N-[4-(2-methylpropanoylamino)cyclohexyl]benzamide (CID 154451376) is N-(methylcarbamothioyl)-N-[4-(2-methylpropanoylamino)cyclohexyl]benzamide.
What is the SMILES notation for N-(methylcarbamothioyl)-N-[4-(2-methylpropanoylamino)cyclohexyl]benzamide?
The canonical SMILES for N-(methylcarbamothioyl)-N-[4-(2-methylpropanoylamino)cyclohexyl]benzamide is CNC(=S)N(C(=O)c1ccccc1)C1CCC(NC(=O)C(C)C)CC1.
What is the InChIKey of N-(methylcarbamothioyl)-N-[4-(2-methylpropanoylamino)cyclohexyl]benzamide?
The InChIKey is QRHDMPOVLRSKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2S/c1-13(2)17(23)21-15-9-11-16(12-10-15)22(19(25)20-3)18(24)14-7-5-4-6-8-14/h4-8,13,15-16H,9-12H2,1-3H3,(H,20,25)(H,21,23).
What are the key properties of N-(methylcarbamothioyl)-N-[4-(2-methylpropanoylamino)cyclohexyl]benzamide?
N-(methylcarbamothioyl)-N-[4-(2-methylpropanoylamino)cyclohexyl]benzamide has a molecular weight of 361.51 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(methylcarbamothioyl)-N-[4-(2-methylpropanoylamino)cyclohexyl]benzamide is sourced from PubChem (CID 154451376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).