N-(4-carbamothioylphenyl)-2-methylpentanamide

C13H18N2OS — CID 43210162

IUPACN-(4-carbamothioylphenyl)-2-methylpentanamide
SMILESCCCC(C)C(=O)Nc1ccc(C(N)=S)cc1
InChIInChI=1S/C13H18N2OS/c1-3-4-9(2)13(16)15-11-7-5-10(6-8-11)12(14)17/h5-9H,3-4H2,1-2H3,(H2,14,17)(H,15,16)
InChIKeyHKQJKDCFFHXQDF-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.70
Rot. Bonds5

About N-(4-carbamothioylphenyl)-2-methylpentanamide

N-(4-carbamothioylphenyl)-2-methylpentanamide (PubChem CID 43210162) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is N-(4-carbamothioylphenyl)-2-methylpentanamide.

Molecular Properties

Compound NameN-(4-carbamothioylphenyl)-2-methylpentanamide
PubChem CID43210162
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC NameN-(4-carbamothioylphenyl)-2-methylpentanamide
SMILESCCCC(C)C(=O)Nc1ccc(C(N)=S)cc1
InChIInChI=1S/C13H18N2OS/c1-3-4-9(2)13(16)15-11-7-5-10(6-8-11)12(14)17/h5-9H,3-4H2,1-2H3,(H2,14,17)(H,15,16)
InChIKeyHKQJKDCFFHXQDF-UHFFFAOYSA-N
XLogP2.70
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.70
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

[amino-[4-(2-methylpentanoylamino)phenyl]methylidene]azanium
CID 21349582
N-(4-carbamothioylphenyl)-2-methylpropanamide
CID 24694083
(2S)-N-(4-acetamidophenyl)-2-methylpentanamide
CID 670216
N-methyl-4-(2-methylpentanoylamino)benzamide
CID 75981619
N-(4-carbamothioylphenyl)-2-ethylbutanamide
CID 24708427
N-(4-hydroxyphenyl)-2-methylpentanamide
CID 43210200
N-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-2-methylpentanamide
CID 43210178
2-methyl-N-phenylpentanamide
CID 4627801
N-(4-carbamothioylphenyl)-2-pentan-2-yloxyacetamide
CID 102981860
(2R)-2-methyl-N-(4-sulfamoylphenyl)pentanamide
CID 670213
N-[4-(bromomethyl)phenyl]-2-methylpentanamide
CID 114310848
N-(3-amino-4-ethylphenyl)-2-methylpentanamide
CID 43550225

Frequently Asked Questions

What is the IUPAC name of N-(4-carbamothioylphenyl)-2-methylpentanamide?
The IUPAC name of N-(4-carbamothioylphenyl)-2-methylpentanamide (CID 43210162) is N-(4-carbamothioylphenyl)-2-methylpentanamide.
What is the SMILES notation for N-(4-carbamothioylphenyl)-2-methylpentanamide?
The canonical SMILES for N-(4-carbamothioylphenyl)-2-methylpentanamide is CCCC(C)C(=O)Nc1ccc(C(N)=S)cc1.
What is the InChIKey of N-(4-carbamothioylphenyl)-2-methylpentanamide?
The InChIKey is HKQJKDCFFHXQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-3-4-9(2)13(16)15-11-7-5-10(6-8-11)12(14)17/h5-9H,3-4H2,1-2H3,(H2,14,17)(H,15,16).
What are the key properties of N-(4-carbamothioylphenyl)-2-methylpentanamide?
N-(4-carbamothioylphenyl)-2-methylpentanamide has a molecular weight of 250.37 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbamothioylphenyl)-2-methylpentanamide is sourced from PubChem (CID 43210162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).