(2S)-1-[(3-bromophenyl)carbamothioyl]pyrrolidine-2-carboxamide

C12H14BrN3OS — CID 9235389

IUPAC(2S)-1-[(3-bromophenyl)carbamothioyl]pyrrolidine-2-carboxamide
SMILESNC(=O)[C@@H]1CCCN1C(=S)Nc1cccc(Br)c1
InChIInChI=1S/C12H14BrN3OS/c13-8-3-1-4-9(7-8)15-12(18)16-6-2-5-10(16)11(14)17/h1,3-4,7,10H,2,5-6H2,(H2,14,17)(H,15,18)/t10-/m0/s1
InChIKeyAGFWAJDBFFIECA-JTQLQIEISA-N
MW328.24 g/mol
LogP2.10
Rot. Bonds2

About (2S)-1-[(3-bromophenyl)carbamothioyl]pyrrolidine-2-carboxamide

(2S)-1-[(3-bromophenyl)carbamothioyl]pyrrolidine-2-carboxamide (PubChem CID 9235389) has the molecular formula C12H14BrN3OS and a molecular weight of 328.24 g/mol. Its IUPAC name is (2S)-1-[(3-bromophenyl)carbamothioyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(3-bromophenyl)carbamothioyl]pyrrolidine-2-carboxamide
PubChem CID9235389
Molecular FormulaC12H14BrN3OS
Molecular Weight328.24 g/mol
Exact Mass327.00
IUPAC Name(2S)-1-[(3-bromophenyl)carbamothioyl]pyrrolidine-2-carboxamide
SMILESNC(=O)[C@@H]1CCCN1C(=S)Nc1cccc(Br)c1
InChIInChI=1S/C12H14BrN3OS/c13-8-3-1-4-9(7-8)15-12(18)16-6-2-5-10(16)11(14)17/h1,3-4,7,10H,2,5-6H2,(H2,14,17)(H,15,18)/t10-/m0/s1
InChIKeyAGFWAJDBFFIECA-JTQLQIEISA-N
XLogP2.10
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.24
LogP ≤ 52.10
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

(2R)-1-[(3-methylphenyl)carbamothioyl]pyrrolidine-2-carboxamide
CID 8680082
(2S)-1-[(3,5-dimethylphenyl)carbamothioyl]piperidine-2-carboxamide
CID 8628848
1-[(3-bromophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61191507
N-(3-bromophenyl)-1-(cyclohexanecarbonyl)pyrrolidine-2-carboxamide
CID 55741021
(2R)-1-[(4-ethylphenyl)carbamothioyl]pyrrolidine-2-carboxamide
CID 8680102
4-(azepane-1-carbonyl)-N-(3-bromophenyl)piperidine-1-carbothioamide
CID 9237940
(2R)-1-[(2-fluorophenyl)carbamothioyl]piperidine-2-carboxamide
CID 8675880
(2S)-1-[(3-chloro-2-methylphenyl)carbamothioyl]piperidine-2-carboxamide
CID 8675882
N-(3-bromophenyl)-2-phenyl-1,3-thiazinane-3-carbothioamide
CID 12783516
2-[1-[(3-bromophenyl)carbamoyl]pyrrolidin-2-yl]acetic acid
CID 61369992
(2R)-1-(5-bromo-2-chlorobenzoyl)pyrrolidine-2-carboxamide
CID 93418929
1-[2-(3-bromoanilino)-2-oxoethyl]piperidine-4-carboxamide
CID 8530969

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3-bromophenyl)carbamothioyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(3-bromophenyl)carbamothioyl]pyrrolidine-2-carboxamide (CID 9235389) is (2S)-1-[(3-bromophenyl)carbamothioyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(3-bromophenyl)carbamothioyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(3-bromophenyl)carbamothioyl]pyrrolidine-2-carboxamide is NC(=O)[C@@H]1CCCN1C(=S)Nc1cccc(Br)c1.
What is the InChIKey of (2S)-1-[(3-bromophenyl)carbamothioyl]pyrrolidine-2-carboxamide?
The InChIKey is AGFWAJDBFFIECA-JTQLQIEISA-N. The full InChI is InChI=1S/C12H14BrN3OS/c13-8-3-1-4-9(7-8)15-12(18)16-6-2-5-10(16)11(14)17/h1,3-4,7,10H,2,5-6H2,(H2,14,17)(H,15,18)/t10-/m0/s1.
What are the key properties of (2S)-1-[(3-bromophenyl)carbamothioyl]pyrrolidine-2-carboxamide?
(2S)-1-[(3-bromophenyl)carbamothioyl]pyrrolidine-2-carboxamide has a molecular weight of 328.24 g/mol, XLogP of 2.10, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3-bromophenyl)carbamothioyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 9235389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).