2-carbamothioyl-N-[1-(3-chlorophenyl)ethyl]-N-methylpentanamide

C15H21ClN2OS — CID 62983984

IUPAC2-carbamothioyl-N-[1-(3-chlorophenyl)ethyl]-N-methylpentanamide
SMILESCCCC(C(=O)N(C)C(C)c1cccc(Cl)c1)C(N)=S
InChIInChI=1S/C15H21ClN2OS/c1-4-6-13(14(17)20)15(19)18(3)10(2)11-7-5-8-12(16)9-11/h5,7-10,13H,4,6H2,1-3H3,(H2,17,20)
InChIKeyRKFKBGNSJFYTAP-UHFFFAOYSA-N
MW312.87 g/mol
LogP3.56
Rot. Bonds6

About 2-carbamothioyl-N-[1-(3-chlorophenyl)ethyl]-N-methylpentanamide

2-carbamothioyl-N-[1-(3-chlorophenyl)ethyl]-N-methylpentanamide (PubChem CID 62983984) has the molecular formula C15H21ClN2OS and a molecular weight of 312.87 g/mol. Its IUPAC name is 2-carbamothioyl-N-[1-(3-chlorophenyl)ethyl]-N-methylpentanamide.

Molecular Properties

Compound Name2-carbamothioyl-N-[1-(3-chlorophenyl)ethyl]-N-methylpentanamide
PubChem CID62983984
Molecular FormulaC15H21ClN2OS
Molecular Weight312.87 g/mol
Exact Mass312.11
IUPAC Name2-carbamothioyl-N-[1-(3-chlorophenyl)ethyl]-N-methylpentanamide
SMILESCCCC(C(=O)N(C)C(C)c1cccc(Cl)c1)C(N)=S
InChIInChI=1S/C15H21ClN2OS/c1-4-6-13(14(17)20)15(19)18(3)10(2)11-7-5-8-12(16)9-11/h5,7-10,13H,4,6H2,1-3H3,(H2,17,20)
InChIKeyRKFKBGNSJFYTAP-UHFFFAOYSA-N
XLogP3.56
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.87
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-carbamothioyl-N-[1-(3-chlorophenyl)ethyl]-N,3-dimethylbutanamide
CID 62984154
N-[1-(3-chlorophenyl)ethyl]-2-(N'-hydroxycarbamimidoyl)-N-methylbutanamide
CID 76979761
1-[1-(3-chlorophenyl)ethyl]-1-methylthiourea
CID 62979523
(2S)-2-amino-N-[(1S)-1-(3-chlorophenyl)ethyl]-N,3-dimethylbutanamide
CID 93469731
(2R)-2-amino-N-[1-(3-chlorophenyl)ethyl]-N-methyl-2-phenylacetamide
CID 61157254
2-carbamothioyl-N-(1-hydroxypropan-2-yl)-N-methylpentanamide
CID 104551991
N-[1-(3-chlorophenyl)ethyl]-3-(ethylamino)-N,2-dimethylpropanamide
CID 62852041
(2S)-2-[[1-(3-chlorophenyl)ethyl-methylcarbamoyl]amino]pentanoic acid
CID 107566911
ethyl 2-[1-(3-chlorophenyl)ethyl-methylamino]-2-oxoacetate
CID 62979257
ethyl 2-[1-(3-chlorophenyl)ethyl-methylamino]propanoate
CID 62979536
1-[1-(3-chlorophenyl)ethyl]-1-methyl-3-propan-2-ylthiourea
CID 115587742
5-amino-N-[1-(3-chlorophenyl)ethyl]-N,4-dimethylpentanamide
CID 82012505

Frequently Asked Questions

What is the IUPAC name of 2-carbamothioyl-N-[1-(3-chlorophenyl)ethyl]-N-methylpentanamide?
The IUPAC name of 2-carbamothioyl-N-[1-(3-chlorophenyl)ethyl]-N-methylpentanamide (CID 62983984) is 2-carbamothioyl-N-[1-(3-chlorophenyl)ethyl]-N-methylpentanamide.
What is the SMILES notation for 2-carbamothioyl-N-[1-(3-chlorophenyl)ethyl]-N-methylpentanamide?
The canonical SMILES for 2-carbamothioyl-N-[1-(3-chlorophenyl)ethyl]-N-methylpentanamide is CCCC(C(=O)N(C)C(C)c1cccc(Cl)c1)C(N)=S.
What is the InChIKey of 2-carbamothioyl-N-[1-(3-chlorophenyl)ethyl]-N-methylpentanamide?
The InChIKey is RKFKBGNSJFYTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2OS/c1-4-6-13(14(17)20)15(19)18(3)10(2)11-7-5-8-12(16)9-11/h5,7-10,13H,4,6H2,1-3H3,(H2,17,20).
What are the key properties of 2-carbamothioyl-N-[1-(3-chlorophenyl)ethyl]-N-methylpentanamide?
2-carbamothioyl-N-[1-(3-chlorophenyl)ethyl]-N-methylpentanamide has a molecular weight of 312.87 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamothioyl-N-[1-(3-chlorophenyl)ethyl]-N-methylpentanamide is sourced from PubChem (CID 62983984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).