N-(5-chloro-2-methylphenyl)pyrrolidine-1-carbothioamide

C12H15ClN2S — CID 19653628

IUPACN-(5-chloro-2-methylphenyl)pyrrolidine-1-carbothioamide
SMILESCc1ccc(Cl)cc1NC(=S)N1CCCC1
InChIInChI=1S/C12H15ClN2S/c1-9-4-5-10(13)8-11(9)14-12(16)15-6-2-3-7-15/h4-5,8H,2-3,6-7H2,1H3,(H,14,16)
InChIKeyVBAZMWKOKBKZCS-UHFFFAOYSA-N
MW254.79 g/mol
LogP3.44
Rot. Bonds1

About N-(5-chloro-2-methylphenyl)pyrrolidine-1-carbothioamide

N-(5-chloro-2-methylphenyl)pyrrolidine-1-carbothioamide (PubChem CID 19653628) has the molecular formula C12H15ClN2S and a molecular weight of 254.79 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)pyrrolidine-1-carbothioamide.

Molecular Properties

Compound NameN-(5-chloro-2-methylphenyl)pyrrolidine-1-carbothioamide
PubChem CID19653628
Molecular FormulaC12H15ClN2S
Molecular Weight254.79 g/mol
Exact Mass254.06
IUPAC NameN-(5-chloro-2-methylphenyl)pyrrolidine-1-carbothioamide
SMILESCc1ccc(Cl)cc1NC(=S)N1CCCC1
InChIInChI=1S/C12H15ClN2S/c1-9-4-5-10(13)8-11(9)14-12(16)15-6-2-3-7-15/h4-5,8H,2-3,6-7H2,1H3,(H,14,16)
InChIKeyVBAZMWKOKBKZCS-UHFFFAOYSA-N
XLogP3.44
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.79
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-(5-chloro-2-methylphenyl)pyrrolidine-1-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(5-chloro-2-methylphenyl)piperidine-1-carbothioamide
CID 19653661
N-(5-chloro-2-methylphenyl)-2-methylpiperidine-1-carbothioamide
CID 19653949
N-(5-chloro-2-methylphenyl)-3-phenylpyrrolidine-1-carbothioamide
CID 5066125
4-benzyl-N-(5-chloro-2-methylphenyl)piperidine-1-carbothioamide
CID 19654170
[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
CID 9494444
N-(5-chloro-2-methylphenyl)-2,5-dioxopyrrolidine-1-carbothioamide
CID 134113903
N-(5-chloro-2-methylphenyl)-2,2-dimethyl-3-oxo-3-pyrrolidin-1-ylpropanamide
CID 108958458
N-(5-chloro-2-methylphenyl)-4-(4-fluorophenyl)sulfonylpiperazine-1-carbothioamide
CID 19687985
N-(5-chloro-2-methylphenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carbothioamide
CID 17269939
N-(5-chloro-2-methylphenyl)-4-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
CID 109145686
N-(5-chloro-2-methylphenyl)-4-(piperidine-1-carbonyl)benzamide
CID 109044656
N-(5-chloro-2-methylphenyl)-2-(3-methylpiperidin-1-yl)-2-oxoacetamide
CID 47335793

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methylphenyl)pyrrolidine-1-carbothioamide?
The IUPAC name of N-(5-chloro-2-methylphenyl)pyrrolidine-1-carbothioamide (CID 19653628) is N-(5-chloro-2-methylphenyl)pyrrolidine-1-carbothioamide.
What is the SMILES notation for N-(5-chloro-2-methylphenyl)pyrrolidine-1-carbothioamide?
The canonical SMILES for N-(5-chloro-2-methylphenyl)pyrrolidine-1-carbothioamide is Cc1ccc(Cl)cc1NC(=S)N1CCCC1.
What is the InChIKey of N-(5-chloro-2-methylphenyl)pyrrolidine-1-carbothioamide?
The InChIKey is VBAZMWKOKBKZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2S/c1-9-4-5-10(13)8-11(9)14-12(16)15-6-2-3-7-15/h4-5,8H,2-3,6-7H2,1H3,(H,14,16).
What are the key properties of N-(5-chloro-2-methylphenyl)pyrrolidine-1-carbothioamide?
N-(5-chloro-2-methylphenyl)pyrrolidine-1-carbothioamide has a molecular weight of 254.79 g/mol, XLogP of 3.44, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methylphenyl)pyrrolidine-1-carbothioamide is sourced from PubChem (CID 19653628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).