N-(5-bromo-2-carbamothioylphenyl)-3-cyclohexylpropanamide

C16H21BrN2OS — CID 107798584

IUPACN-(5-bromo-2-carbamothioylphenyl)-3-cyclohexylpropanamide
SMILESNC(=S)c1ccc(Br)cc1NC(=O)CCC1CCCCC1
InChIInChI=1S/C16H21BrN2OS/c17-12-7-8-13(16(18)21)14(10-12)19-15(20)9-6-11-4-2-1-3-5-11/h7-8,10-11H,1-6,9H2,(H2,18,21)(H,19,20)
InChIKeyWMRDFYPZEIYRRI-UHFFFAOYSA-N
MW369.33 g/mol
LogP4.38
Rot. Bonds5

About N-(5-bromo-2-carbamothioylphenyl)-3-cyclohexylpropanamide

N-(5-bromo-2-carbamothioylphenyl)-3-cyclohexylpropanamide (PubChem CID 107798584) has the molecular formula C16H21BrN2OS and a molecular weight of 369.33 g/mol. Its IUPAC name is N-(5-bromo-2-carbamothioylphenyl)-3-cyclohexylpropanamide.

Molecular Properties

Compound NameN-(5-bromo-2-carbamothioylphenyl)-3-cyclohexylpropanamide
PubChem CID107798584
Molecular FormulaC16H21BrN2OS
Molecular Weight369.33 g/mol
Exact Mass368.06
IUPAC NameN-(5-bromo-2-carbamothioylphenyl)-3-cyclohexylpropanamide
SMILESNC(=S)c1ccc(Br)cc1NC(=O)CCC1CCCCC1
InChIInChI=1S/C16H21BrN2OS/c17-12-7-8-13(16(18)21)14(10-12)19-15(20)9-6-11-4-2-1-3-5-11/h7-8,10-11H,1-6,9H2,(H2,18,21)(H,19,20)
InChIKeyWMRDFYPZEIYRRI-UHFFFAOYSA-N
XLogP4.38
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.33
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(5-bromo-2-iodophenyl)-3-cyclopentylpropanamide
CID 114259223
N-(5-bromo-2-carbamothioylphenyl)cyclopentanecarboxamide
CID 114002608
N-(5-bromo-2-carbamothioylphenyl)cyclopropanecarboxamide
CID 107798666
4-amino-2-(3-cyclopentylpropanoylamino)benzoic acid
CID 63116323
N-(4-bromo-2-carbamothioylphenyl)cyclooctanecarboxamide
CID 82695033
N-(2-amino-4-bromophenyl)-2-cyclohexylacetamide
CID 43130499
N-(5-bromo-2-carbamothioylphenyl)-2-(4-methylphenyl)acetamide
CID 107798636
N-(4-bromo-2-carbamothioylphenyl)-3-methylsulfanylpropanamide
CID 82703515
4-bromo-2-[(2-ethylcyclohexyl)amino]benzenecarbothioamide
CID 114902918
dimethyl 2-(3-cyclohexylpropanoylamino)benzene-1,4-dicarboxylate
CID 843119
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-cyclohexylpropanoate
CID 8815750
N-(6-bromo-1,3-benzothiazol-2-yl)-3-cyclohexylpropanamide
CID 5176965

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-carbamothioylphenyl)-3-cyclohexylpropanamide?
The IUPAC name of N-(5-bromo-2-carbamothioylphenyl)-3-cyclohexylpropanamide (CID 107798584) is N-(5-bromo-2-carbamothioylphenyl)-3-cyclohexylpropanamide.
What is the SMILES notation for N-(5-bromo-2-carbamothioylphenyl)-3-cyclohexylpropanamide?
The canonical SMILES for N-(5-bromo-2-carbamothioylphenyl)-3-cyclohexylpropanamide is NC(=S)c1ccc(Br)cc1NC(=O)CCC1CCCCC1.
What is the InChIKey of N-(5-bromo-2-carbamothioylphenyl)-3-cyclohexylpropanamide?
The InChIKey is WMRDFYPZEIYRRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2OS/c17-12-7-8-13(16(18)21)14(10-12)19-15(20)9-6-11-4-2-1-3-5-11/h7-8,10-11H,1-6,9H2,(H2,18,21)(H,19,20).
What are the key properties of N-(5-bromo-2-carbamothioylphenyl)-3-cyclohexylpropanamide?
N-(5-bromo-2-carbamothioylphenyl)-3-cyclohexylpropanamide has a molecular weight of 369.33 g/mol, XLogP of 4.38, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-carbamothioylphenyl)-3-cyclohexylpropanamide is sourced from PubChem (CID 107798584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).