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

C12H15ClN2OS — CID 2954604

IUPACN-(5-chloro-2-methoxyphenyl)pyrrolidine-1-carbothioamide
SMILESCOc1ccc(Cl)cc1NC(=S)N1CCCC1
InChIInChI=1S/C12H15ClN2OS/c1-16-11-5-4-9(13)8-10(11)14-12(17)15-6-2-3-7-15/h4-5,8H,2-3,6-7H2,1H3,(H,14,17)
InChIKeyZVXXVQISVFRZSN-UHFFFAOYSA-N
MW270.78 g/mol
LogP3.14
Rot. Bonds2

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

N-(5-chloro-2-methoxyphenyl)pyrrolidine-1-carbothioamide (PubChem CID 2954604) has the molecular formula C12H15ClN2OS and a molecular weight of 270.78 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)pyrrolidine-1-carbothioamide.

Molecular Properties

Compound NameN-(5-chloro-2-methoxyphenyl)pyrrolidine-1-carbothioamide
PubChem CID2954604
Molecular FormulaC12H15ClN2OS
Molecular Weight270.78 g/mol
Exact Mass270.06
IUPAC NameN-(5-chloro-2-methoxyphenyl)pyrrolidine-1-carbothioamide
SMILESCOc1ccc(Cl)cc1NC(=S)N1CCCC1
InChIInChI=1S/C12H15ClN2OS/c1-16-11-5-4-9(13)8-10(11)14-12(17)15-6-2-3-7-15/h4-5,8H,2-3,6-7H2,1H3,(H,14,17)
InChIKeyZVXXVQISVFRZSN-UHFFFAOYSA-N
XLogP3.14
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.78
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(5-chloro-2-methoxyphenyl)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

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)pyrrolidine-1-carbothioamide?
The IUPAC name of N-(5-chloro-2-methoxyphenyl)pyrrolidine-1-carbothioamide (CID 2954604) is N-(5-chloro-2-methoxyphenyl)pyrrolidine-1-carbothioamide.
What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)pyrrolidine-1-carbothioamide?
The canonical SMILES for N-(5-chloro-2-methoxyphenyl)pyrrolidine-1-carbothioamide is COc1ccc(Cl)cc1NC(=S)N1CCCC1.
What is the InChIKey of N-(5-chloro-2-methoxyphenyl)pyrrolidine-1-carbothioamide?
The InChIKey is ZVXXVQISVFRZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2OS/c1-16-11-5-4-9(13)8-10(11)14-12(17)15-6-2-3-7-15/h4-5,8H,2-3,6-7H2,1H3,(H,14,17).
What are the key properties of N-(5-chloro-2-methoxyphenyl)pyrrolidine-1-carbothioamide?
N-(5-chloro-2-methoxyphenyl)pyrrolidine-1-carbothioamide has a molecular weight of 270.78 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methoxyphenyl)pyrrolidine-1-carbothioamide is sourced from PubChem (CID 2954604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).