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

C19H27N3O2S — CID 22253971

IUPACN-[[4-(2-methylpropanoylamino)cyclohexyl]methylcarbamothioyl]benzamide
SMILESCC(C)C(=O)NC1CCC(CNC(=S)NC(=O)c2ccccc2)CC1
InChIInChI=1S/C19H27N3O2S/c1-13(2)17(23)21-16-10-8-14(9-11-16)12-20-19(25)22-18(24)15-6-4-3-5-7-15/h3-7,13-14,16H,8-12H2,1-2H3,(H,21,23)(H2,20,22,24,25)
InChIKeyXFQAUZXRRNAHBJ-UHFFFAOYSA-N
MW361.51 g/mol
LogP2.62
Rot. Bonds5

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

N-[[4-(2-methylpropanoylamino)cyclohexyl]methylcarbamothioyl]benzamide (PubChem CID 22253971) has the molecular formula C19H27N3O2S and a molecular weight of 361.51 g/mol. Its IUPAC name is N-[[4-(2-methylpropanoylamino)cyclohexyl]methylcarbamothioyl]benzamide.

Molecular Properties

Compound NameN-[[4-(2-methylpropanoylamino)cyclohexyl]methylcarbamothioyl]benzamide
PubChem CID22253971
Molecular FormulaC19H27N3O2S
Molecular Weight361.51 g/mol
Exact Mass361.18
IUPAC NameN-[[4-(2-methylpropanoylamino)cyclohexyl]methylcarbamothioyl]benzamide
SMILESCC(C)C(=O)NC1CCC(CNC(=S)NC(=O)c2ccccc2)CC1
InChIInChI=1S/C19H27N3O2S/c1-13(2)17(23)21-16-10-8-14(9-11-16)12-20-19(25)22-18(24)15-6-4-3-5-7-15/h3-7,13-14,16H,8-12H2,1-2H3,(H,21,23)(H2,20,22,24,25)
InChIKeyXFQAUZXRRNAHBJ-UHFFFAOYSA-N
XLogP2.62
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 52.62
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
[4-(benzoylcarbamothioylamino)cyclohexyl]methyl-tert-butylcarbamic acid
CID 54093188
N-[4-(cyclopropylmethylamino)-3-hydroxy-4-oxobutan-2-yl]benzamide
CID 134349733
N-[4-(2-methylpropyl)cyclohexyl]benzamide
CID 165058594
N-(methylcarbamothioyl)-N-[4-(2-methylpropanoylamino)cyclohexyl]benzamide
CID 154451376
N-[4-(cyclopropylmethylamino)-4-oxobutan-2-yl]benzamide
CID 24667186
N-[(2R)-4-(cyclopropylmethylamino)-4-oxobutan-2-yl]benzamide
CID 51648995
tert-butyl 4-(benzoylcarbamothioylamino)piperidine-1-carboxylate
CID 75480976
N-[(2-methylidenecyclohexyl)methylcarbamothioyl]benzamide
CID 89316401
N-[1-(2-methylpropylcarbamothioyl)piperidin-4-yl]benzamide
CID 3218527
N-[2-(cyclopropylmethylamino)-2-oxoethyl]benzamide
CID 25469630
N-[(4-bromocyclohexyl)methyl]benzamide
CID 106134088

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-methylpropanoylamino)cyclohexyl]methylcarbamothioyl]benzamide?
The IUPAC name of N-[[4-(2-methylpropanoylamino)cyclohexyl]methylcarbamothioyl]benzamide (CID 22253971) is N-[[4-(2-methylpropanoylamino)cyclohexyl]methylcarbamothioyl]benzamide.
What is the SMILES notation for N-[[4-(2-methylpropanoylamino)cyclohexyl]methylcarbamothioyl]benzamide?
The canonical SMILES for N-[[4-(2-methylpropanoylamino)cyclohexyl]methylcarbamothioyl]benzamide is CC(C)C(=O)NC1CCC(CNC(=S)NC(=O)c2ccccc2)CC1.
What is the InChIKey of N-[[4-(2-methylpropanoylamino)cyclohexyl]methylcarbamothioyl]benzamide?
The InChIKey is XFQAUZXRRNAHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2S/c1-13(2)17(23)21-16-10-8-14(9-11-16)12-20-19(25)22-18(24)15-6-4-3-5-7-15/h3-7,13-14,16H,8-12H2,1-2H3,(H,21,23)(H2,20,22,24,25).
What are the key properties of N-[[4-(2-methylpropanoylamino)cyclohexyl]methylcarbamothioyl]benzamide?
N-[[4-(2-methylpropanoylamino)cyclohexyl]methylcarbamothioyl]benzamide has a molecular weight of 361.51 g/mol, XLogP of 2.62, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-methylpropanoylamino)cyclohexyl]methylcarbamothioyl]benzamide is sourced from PubChem (CID 22253971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).