N-[(4-chlorophenyl)carbamothioyl]octanamide

C15H21ClN2OS — CID 4958861

IUPACN-[(4-chlorophenyl)carbamothioyl]octanamide
SMILESCCCCCCCC(=O)NC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C15H21ClN2OS/c1-2-3-4-5-6-7-14(19)18-15(20)17-13-10-8-12(16)9-11-13/h8-11H,2-7H2,1H3,(H2,17,18,19,20)
InChIKeyOOICMOZSDOJJIK-UHFFFAOYSA-N
MW312.87 g/mol
LogP4.51
Rot. Bonds7

About N-[(4-chlorophenyl)carbamothioyl]octanamide

N-[(4-chlorophenyl)carbamothioyl]octanamide (PubChem CID 4958861) has the molecular formula C15H21ClN2OS and a molecular weight of 312.87 g/mol. Its IUPAC name is N-[(4-chlorophenyl)carbamothioyl]octanamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)carbamothioyl]octanamide
PubChem CID4958861
Molecular FormulaC15H21ClN2OS
Molecular Weight312.87 g/mol
Exact Mass312.11
IUPAC NameN-[(4-chlorophenyl)carbamothioyl]octanamide
SMILESCCCCCCCC(=O)NC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C15H21ClN2OS/c1-2-3-4-5-6-7-14(19)18-15(20)17-13-10-8-12(16)9-11-13/h8-11H,2-7H2,1H3,(H2,17,18,19,20)
InChIKeyOOICMOZSDOJJIK-UHFFFAOYSA-N
XLogP4.51
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.87
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-chlorophenyl)carbamothioyl]heptanamide
CID 54789157
N-[[4-(propanoylamino)phenyl]carbamothioyl]tetradecanamide
CID 54791172
N-[(4-bromophenyl)carbamothioyl]heptanamide
CID 54789223
N-[(4-bromophenyl)carbamothioyl]tetradecanamide
CID 54791999
N-[(4-bromophenyl)carbamothioyl]decanamide
CID 4599509
N-[(4-fluorophenyl)carbamothioyl]tetradecanamide
CID 54792031
N-(4-chlorophenyl)tridecanamide
CID 4195215
N-[(4-acetylphenyl)carbamothioyl]tetradecanamide
CID 54791973
N-[(4-acetamidophenyl)carbamothioyl]pentanamide
CID 4925620
N-[(4-cyanophenyl)carbamothioyl]octanamide
CID 4958873
N-[(4-ethoxyphenyl)carbamothioyl]tetradecanamide
CID 54791972
N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]hexanamide
CID 17100521

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)carbamothioyl]octanamide?
The IUPAC name of N-[(4-chlorophenyl)carbamothioyl]octanamide (CID 4958861) is N-[(4-chlorophenyl)carbamothioyl]octanamide.
What is the SMILES notation for N-[(4-chlorophenyl)carbamothioyl]octanamide?
The canonical SMILES for N-[(4-chlorophenyl)carbamothioyl]octanamide is CCCCCCCC(=O)NC(=S)Nc1ccc(Cl)cc1.
What is the InChIKey of N-[(4-chlorophenyl)carbamothioyl]octanamide?
The InChIKey is OOICMOZSDOJJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2OS/c1-2-3-4-5-6-7-14(19)18-15(20)17-13-10-8-12(16)9-11-13/h8-11H,2-7H2,1H3,(H2,17,18,19,20).
What are the key properties of N-[(4-chlorophenyl)carbamothioyl]octanamide?
N-[(4-chlorophenyl)carbamothioyl]octanamide has a molecular weight of 312.87 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)carbamothioyl]octanamide is sourced from PubChem (CID 4958861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).