N-[1-[(4-carbamothioyl-2-chlorophenyl)methyl]pyrrolidin-3-yl]acetamide

C14H18ClN3OS — CID 102666341

IUPACN-[1-[(4-carbamothioyl-2-chlorophenyl)methyl]pyrrolidin-3-yl]acetamide
SMILESCC(=O)NC1CCN(Cc2ccc(C(N)=S)cc2Cl)C1
InChIInChI=1S/C14H18ClN3OS/c1-9(19)17-12-4-5-18(8-12)7-11-3-2-10(14(16)20)6-13(11)15/h2-3,6,12H,4-5,7-8H2,1H3,(H2,16,20)(H,17,19)
InChIKeyNTKFTHZBWXPSQE-UHFFFAOYSA-N
MW311.84 g/mol
LogP1.68
Rot. Bonds4

About N-[1-[(4-carbamothioyl-2-chlorophenyl)methyl]pyrrolidin-3-yl]acetamide

N-[1-[(4-carbamothioyl-2-chlorophenyl)methyl]pyrrolidin-3-yl]acetamide (PubChem CID 102666341) has the molecular formula C14H18ClN3OS and a molecular weight of 311.84 g/mol. Its IUPAC name is N-[1-[(4-carbamothioyl-2-chlorophenyl)methyl]pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[1-[(4-carbamothioyl-2-chlorophenyl)methyl]pyrrolidin-3-yl]acetamide
PubChem CID102666341
Molecular FormulaC14H18ClN3OS
Molecular Weight311.84 g/mol
Exact Mass311.09
IUPAC NameN-[1-[(4-carbamothioyl-2-chlorophenyl)methyl]pyrrolidin-3-yl]acetamide
SMILESCC(=O)NC1CCN(Cc2ccc(C(N)=S)cc2Cl)C1
InChIInChI=1S/C14H18ClN3OS/c1-9(19)17-12-4-5-18(8-12)7-11-3-2-10(14(16)20)6-13(11)15/h2-3,6,12H,4-5,7-8H2,1H3,(H2,16,20)(H,17,19)
InChIKeyNTKFTHZBWXPSQE-UHFFFAOYSA-N
XLogP1.68
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.84
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-carbamothioyl-2-chlorophenyl)methyl]piperidine-4-carboxamide
CID 102666009
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-3-chlorobenzenecarbothioamide
CID 102666075
3-chloro-4-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide
CID 102666368
3-chloro-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzenecarbothioamide
CID 102666137
methyl 4-[(3-acetamidopyrrolidin-1-yl)methyl]-3-bromobenzoate
CID 102768089
3-chloro-4-[(3,3-dimethylpiperidin-1-yl)methyl]benzenecarbothioamide
CID 102666268
N-[1-[[4-chloro-2-[(3,4-dichlorophenyl)sulfonylamino]phenyl]methyl]pyrrolidin-3-yl]acetamide
CID 143400006
4-[(3-tert-butylpyrrolidin-1-yl)methyl]-3-chlorobenzoic acid
CID 102670024
3-chloro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid
CID 102669966
3-[(3-acetamidopyrrolidin-1-yl)methyl]benzoic acid
CID 113402458
4-[(3-hydroxypyrrolidin-1-yl)methyl]-3-methylbenzenecarbothioamide
CID 114481915
4-[(4-butan-2-ylpiperazin-1-yl)methyl]-3-chlorobenzenecarbothioamide
CID 102666225

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-carbamothioyl-2-chlorophenyl)methyl]pyrrolidin-3-yl]acetamide?
The IUPAC name of N-[1-[(4-carbamothioyl-2-chlorophenyl)methyl]pyrrolidin-3-yl]acetamide (CID 102666341) is N-[1-[(4-carbamothioyl-2-chlorophenyl)methyl]pyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[1-[(4-carbamothioyl-2-chlorophenyl)methyl]pyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[1-[(4-carbamothioyl-2-chlorophenyl)methyl]pyrrolidin-3-yl]acetamide is CC(=O)NC1CCN(Cc2ccc(C(N)=S)cc2Cl)C1.
What is the InChIKey of N-[1-[(4-carbamothioyl-2-chlorophenyl)methyl]pyrrolidin-3-yl]acetamide?
The InChIKey is NTKFTHZBWXPSQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3OS/c1-9(19)17-12-4-5-18(8-12)7-11-3-2-10(14(16)20)6-13(11)15/h2-3,6,12H,4-5,7-8H2,1H3,(H2,16,20)(H,17,19).
What are the key properties of N-[1-[(4-carbamothioyl-2-chlorophenyl)methyl]pyrrolidin-3-yl]acetamide?
N-[1-[(4-carbamothioyl-2-chlorophenyl)methyl]pyrrolidin-3-yl]acetamide has a molecular weight of 311.84 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-carbamothioyl-2-chlorophenyl)methyl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 102666341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).