1-(2-chloro-4-methylbenzoyl)pyrrolidine-2-carbothioamide

C13H15ClN2OS — CID 106861306

IUPAC1-(2-chloro-4-methylbenzoyl)pyrrolidine-2-carbothioamide
SMILESCc1ccc(C(=O)N2CCCC2C(N)=S)c(Cl)c1
InChIInChI=1S/C13H15ClN2OS/c1-8-4-5-9(10(14)7-8)13(17)16-6-2-3-11(16)12(15)18/h4-5,7,11H,2-3,6H2,1H3,(H2,15,18)
InChIKeyXZMZIEZJAQQBRB-UHFFFAOYSA-N
MW282.80 g/mol
LogP2.54
Rot. Bonds2

About 1-(2-chloro-4-methylbenzoyl)pyrrolidine-2-carbothioamide

1-(2-chloro-4-methylbenzoyl)pyrrolidine-2-carbothioamide (PubChem CID 106861306) has the molecular formula C13H15ClN2OS and a molecular weight of 282.80 g/mol. Its IUPAC name is 1-(2-chloro-4-methylbenzoyl)pyrrolidine-2-carbothioamide.

Molecular Properties

Compound Name1-(2-chloro-4-methylbenzoyl)pyrrolidine-2-carbothioamide
PubChem CID106861306
Molecular FormulaC13H15ClN2OS
Molecular Weight282.80 g/mol
Exact Mass282.06
IUPAC Name1-(2-chloro-4-methylbenzoyl)pyrrolidine-2-carbothioamide
SMILESCc1ccc(C(=O)N2CCCC2C(N)=S)c(Cl)c1
InChIInChI=1S/C13H15ClN2OS/c1-8-4-5-9(10(14)7-8)13(17)16-6-2-3-11(16)12(15)18/h4-5,7,11H,2-3,6H2,1H3,(H2,15,18)
InChIKeyXZMZIEZJAQQBRB-UHFFFAOYSA-N
XLogP2.54
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.80
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-2-methylbenzoyl)piperidine-2-carbothioamide
CID 107096844
[2-(1-aminoethyl)piperidin-1-yl]-(2-chloro-4-methylphenyl)methanone
CID 106862126
1-(2-chloro-4-methylbenzoyl)piperidine-4-carbothioamide
CID 106861309
1-(4-amino-2-chlorobenzoyl)-N-methylpyrrolidine-2-carboxamide
CID 61114622
1-(2-fluoro-4-hydroxybenzoyl)pyrrolidine-2-carbothioamide
CID 107676100
1-(2-fluoro-4-methoxybenzoyl)pyrrolidine-2-carbothioamide
CID 102883167
1-(2,4-dihydroxybenzoyl)piperidine-2-carbothioamide
CID 107722124
1-[1-(2-chloro-4-methylbenzoyl)piperidin-2-yl]propan-2-one
CID 106861332
ethyl (2S)-1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate
CID 71431618
1-(3-hydroxypyridine-4-carbonyl)pyrrolidine-2-carbothioamide
CID 81445580
(2S)-1-(2,4-dichlorobenzoyl)pyrrolidine-2-carboxylate;propan-2-ylazanium
CID 110191771
(2R)-1-(5-bromo-2-chlorobenzoyl)pyrrolidine-2-carboxamide
CID 93418929

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-methylbenzoyl)pyrrolidine-2-carbothioamide?
The IUPAC name of 1-(2-chloro-4-methylbenzoyl)pyrrolidine-2-carbothioamide (CID 106861306) is 1-(2-chloro-4-methylbenzoyl)pyrrolidine-2-carbothioamide.
What is the SMILES notation for 1-(2-chloro-4-methylbenzoyl)pyrrolidine-2-carbothioamide?
The canonical SMILES for 1-(2-chloro-4-methylbenzoyl)pyrrolidine-2-carbothioamide is Cc1ccc(C(=O)N2CCCC2C(N)=S)c(Cl)c1.
What is the InChIKey of 1-(2-chloro-4-methylbenzoyl)pyrrolidine-2-carbothioamide?
The InChIKey is XZMZIEZJAQQBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2OS/c1-8-4-5-9(10(14)7-8)13(17)16-6-2-3-11(16)12(15)18/h4-5,7,11H,2-3,6H2,1H3,(H2,15,18).
What are the key properties of 1-(2-chloro-4-methylbenzoyl)pyrrolidine-2-carbothioamide?
1-(2-chloro-4-methylbenzoyl)pyrrolidine-2-carbothioamide has a molecular weight of 282.80 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-methylbenzoyl)pyrrolidine-2-carbothioamide is sourced from PubChem (CID 106861306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).