N-(3-chloro-4-methylphenyl)pyrrolidine-1-carbothioamide

C12H15ClN2S — CID 5206814

IUPACN-(3-chloro-4-methylphenyl)pyrrolidine-1-carbothioamide
SMILESCc1ccc(NC(=S)N2CCCC2)cc1Cl
InChIInChI=1S/C12H15ClN2S/c1-9-4-5-10(8-11(9)13)14-12(16)15-6-2-3-7-15/h4-5,8H,2-3,6-7H2,1H3,(H,14,16)
InChIKeyZFRURDKHDSUGFQ-UHFFFAOYSA-N
MW254.79 g/mol
LogP3.44
Rot. Bonds1

About N-(3-chloro-4-methylphenyl)pyrrolidine-1-carbothioamide

N-(3-chloro-4-methylphenyl)pyrrolidine-1-carbothioamide (PubChem CID 5206814) has the molecular formula C12H15ClN2S and a molecular weight of 254.79 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)pyrrolidine-1-carbothioamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)pyrrolidine-1-carbothioamide
PubChem CID5206814
Molecular FormulaC12H15ClN2S
Molecular Weight254.79 g/mol
Exact Mass254.06
IUPAC NameN-(3-chloro-4-methylphenyl)pyrrolidine-1-carbothioamide
SMILESCc1ccc(NC(=S)N2CCCC2)cc1Cl
InChIInChI=1S/C12H15ClN2S/c1-9-4-5-10(8-11(9)13)14-12(16)15-6-2-3-7-15/h4-5,8H,2-3,6-7H2,1H3,(H,14,16)
InChIKeyZFRURDKHDSUGFQ-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'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)pyrrolidine-1-carbothioamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)pyrrolidine-1-carbothioamide (CID 5206814) is N-(3-chloro-4-methylphenyl)pyrrolidine-1-carbothioamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)pyrrolidine-1-carbothioamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)pyrrolidine-1-carbothioamide is Cc1ccc(NC(=S)N2CCCC2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)pyrrolidine-1-carbothioamide?
The InChIKey is ZFRURDKHDSUGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2S/c1-9-4-5-10(8-11(9)13)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-(3-chloro-4-methylphenyl)pyrrolidine-1-carbothioamide?
N-(3-chloro-4-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-(3-chloro-4-methylphenyl)pyrrolidine-1-carbothioamide is sourced from PubChem (CID 5206814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).