N-(3-bromo-4-carbamothioylphenyl)pyrrolidine-1-carboxamide

C12H14BrN3OS — CID 112736128

IUPACN-(3-bromo-4-carbamothioylphenyl)pyrrolidine-1-carboxamide
SMILESNC(=S)c1ccc(NC(=O)N2CCCC2)cc1Br
InChIInChI=1S/C12H14BrN3OS/c13-10-7-8(3-4-9(10)11(14)18)15-12(17)16-5-1-2-6-16/h3-4,7H,1-2,5-6H2,(H2,14,18)(H,15,17)
InChIKeyBMCWHWLXDXMCLZ-UHFFFAOYSA-N
MW328.24 g/mol
LogP2.71
Rot. Bonds2

About N-(3-bromo-4-carbamothioylphenyl)pyrrolidine-1-carboxamide

N-(3-bromo-4-carbamothioylphenyl)pyrrolidine-1-carboxamide (PubChem CID 112736128) has the molecular formula C12H14BrN3OS and a molecular weight of 328.24 g/mol. Its IUPAC name is N-(3-bromo-4-carbamothioylphenyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-(3-bromo-4-carbamothioylphenyl)pyrrolidine-1-carboxamide
PubChem CID112736128
Molecular FormulaC12H14BrN3OS
Molecular Weight328.24 g/mol
Exact Mass327.00
IUPAC NameN-(3-bromo-4-carbamothioylphenyl)pyrrolidine-1-carboxamide
SMILESNC(=S)c1ccc(NC(=O)N2CCCC2)cc1Br
InChIInChI=1S/C12H14BrN3OS/c13-10-7-8(3-4-9(10)11(14)18)15-12(17)16-5-1-2-6-16/h3-4,7H,1-2,5-6H2,(H2,14,18)(H,15,17)
InChIKeyBMCWHWLXDXMCLZ-UHFFFAOYSA-N
XLogP2.71
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 ≤ 52.71
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

5-(azocane-1-carbonylamino)-2-bromobenzoic acid
CID 115296680
2-bromo-5-(piperidine-1-carbonylamino)benzoic acid
CID 115295940
2-hydroxy-4-(pyrrolidine-1-carbonylamino)benzoic acid
CID 61189115
N-(2-carbamothioyl-5-chlorophenyl)piperidine-1-carboxamide
CID 79156263
N-(6-bromonaphthalen-2-yl)pyrrolidine-1-carboxamide
CID 80979361
N-(4-bromophenyl)azocane-1-carboxamide
CID 3245808
N-(4-bromo-3-methoxyphenyl)pyrrolidine-1-carboxamide
CID 71982759
N-[4-[(4-bromo-2-hydroxybenzoyl)amino]phenyl]azepane-1-carboxamide
CID 56569590
N-[4-(2-amino-2-sulfanylideneethyl)phenyl]pyrrolidine-1-carboxamide
CID 79161528
N-(3-bromo-4-carbamothioylphenyl)-3,3-dimethylbutanamide
CID 112736120
N-[4-(2-amino-2-sulfanylideneethyl)phenyl]azepane-1-carboxamide
CID 79152198
2-methyl-5-(pyrrolidine-1-carbonylamino)benzoic acid
CID 63654397

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-carbamothioylphenyl)pyrrolidine-1-carboxamide?
The IUPAC name of N-(3-bromo-4-carbamothioylphenyl)pyrrolidine-1-carboxamide (CID 112736128) is N-(3-bromo-4-carbamothioylphenyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for N-(3-bromo-4-carbamothioylphenyl)pyrrolidine-1-carboxamide?
The canonical SMILES for N-(3-bromo-4-carbamothioylphenyl)pyrrolidine-1-carboxamide is NC(=S)c1ccc(NC(=O)N2CCCC2)cc1Br.
What is the InChIKey of N-(3-bromo-4-carbamothioylphenyl)pyrrolidine-1-carboxamide?
The InChIKey is BMCWHWLXDXMCLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3OS/c13-10-7-8(3-4-9(10)11(14)18)15-12(17)16-5-1-2-6-16/h3-4,7H,1-2,5-6H2,(H2,14,18)(H,15,17).
What are the key properties of N-(3-bromo-4-carbamothioylphenyl)pyrrolidine-1-carboxamide?
N-(3-bromo-4-carbamothioylphenyl)pyrrolidine-1-carboxamide has a molecular weight of 328.24 g/mol, XLogP of 2.71, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-4-carbamothioylphenyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 112736128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).