N-[1-[(4-chloro-2-methylphenyl)carbamothioyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide

C14H15ClF3N3OS — CID 3282424

IUPACN-[1-[(4-chloro-2-methylphenyl)carbamothioyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide
SMILESCc1cc(Cl)ccc1NC(=S)N1CCC(NC(=O)C(F)(F)F)C1
InChIInChI=1S/C14H15ClF3N3OS/c1-8-6-9(15)2-3-11(8)20-13(23)21-5-4-10(7-21)19-12(22)14(16,17)18/h2-3,6,10H,4-5,7H2,1H3,(H,19,22)(H,20,23)
InChIKeyOMGJPIYIBLLJNH-UHFFFAOYSA-N
MW365.81 g/mol
LogP3.10
Rot. Bonds2

About N-[1-[(4-chloro-2-methylphenyl)carbamothioyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide

N-[1-[(4-chloro-2-methylphenyl)carbamothioyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide (PubChem CID 3282424) has the molecular formula C14H15ClF3N3OS and a molecular weight of 365.81 g/mol. Its IUPAC name is N-[1-[(4-chloro-2-methylphenyl)carbamothioyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[1-[(4-chloro-2-methylphenyl)carbamothioyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide
PubChem CID3282424
Molecular FormulaC14H15ClF3N3OS
Molecular Weight365.81 g/mol
Exact Mass365.06
IUPAC NameN-[1-[(4-chloro-2-methylphenyl)carbamothioyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide
SMILESCc1cc(Cl)ccc1NC(=S)N1CCC(NC(=O)C(F)(F)F)C1
InChIInChI=1S/C14H15ClF3N3OS/c1-8-6-9(15)2-3-11(8)20-13(23)21-5-4-10(7-21)19-12(22)14(16,17)18/h2-3,6,10H,4-5,7H2,1H3,(H,19,22)(H,20,23)
InChIKeyOMGJPIYIBLLJNH-UHFFFAOYSA-N
XLogP3.10
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.81
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chloro-2-methylphenyl)-2,2-dimethyl-3-(4-methylpiperidin-1-yl)-3-oxopropanamide
CID 108959210
ethyl 4-[[2-(4-chloro-2-methylanilino)-2-oxoacetyl]amino]piperidine-1-carboxylate
CID 108524123
N-(4-chloro-2-methylphenyl)-4-(cyclopropanecarbonyl)piperazine-1-carboxamide
CID 47031993
(3S)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylic acid
CID 87679206
2,2,2-trifluoro-N-[(3R)-1-[(3S)-3-(methylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]acetamide
CID 58651055
N-(4-chloro-2-methylphenyl)-4-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide
CID 3447571
1-acetyl-N-(4-chloro-2-methylphenyl)piperidine-3-carboxamide
CID 47118469
N-(4-chloro-2-methylphenyl)-3,3,4-trimethylpiperidine-1-carboxamide
CID 154861542
N-(4-chloro-2-methylphenyl)-1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxamide
CID 41171917
N-(4-chloro-2-methylphenyl)-2,5-dioxopyrrolidine-1-carbothioamide
CID 134113920
N-(4-chloro-2-methylphenyl)-4-(2-hydroxyethyl)piperazin-4-ium-1-carbothioamide
CID 4743681
N-(5-chloro-2-methylphenyl)-3-phenylpyrrolidine-1-carbothioamide
CID 5066125

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-chloro-2-methylphenyl)carbamothioyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[1-[(4-chloro-2-methylphenyl)carbamothioyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide (CID 3282424) is N-[1-[(4-chloro-2-methylphenyl)carbamothioyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[1-[(4-chloro-2-methylphenyl)carbamothioyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[1-[(4-chloro-2-methylphenyl)carbamothioyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide is Cc1cc(Cl)ccc1NC(=S)N1CCC(NC(=O)C(F)(F)F)C1.
What is the InChIKey of N-[1-[(4-chloro-2-methylphenyl)carbamothioyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide?
The InChIKey is OMGJPIYIBLLJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClF3N3OS/c1-8-6-9(15)2-3-11(8)20-13(23)21-5-4-10(7-21)19-12(22)14(16,17)18/h2-3,6,10H,4-5,7H2,1H3,(H,19,22)(H,20,23).
What are the key properties of N-[1-[(4-chloro-2-methylphenyl)carbamothioyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide?
N-[1-[(4-chloro-2-methylphenyl)carbamothioyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide has a molecular weight of 365.81 g/mol, XLogP of 3.10, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-chloro-2-methylphenyl)carbamothioyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 3282424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).