1-[(4-bromophenyl)methyl]pyrrole-2-carbothioamide

C12H11BrN2S — CID 114654124

IUPAC1-[(4-bromophenyl)methyl]pyrrole-2-carbothioamide
SMILESNC(=S)c1cccn1Cc1ccc(Br)cc1
InChIInChI=1S/C12H11BrN2S/c13-10-5-3-9(4-6-10)8-15-7-1-2-11(15)12(14)16/h1-7H,8H2,(H2,14,16)
InChIKeyMFIZHMLSUDWEBQ-UHFFFAOYSA-N
MW295.21 g/mol
LogP2.93
Rot. Bonds3

About 1-[(4-bromophenyl)methyl]pyrrole-2-carbothioamide

1-[(4-bromophenyl)methyl]pyrrole-2-carbothioamide (PubChem CID 114654124) has the molecular formula C12H11BrN2S and a molecular weight of 295.21 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]pyrrole-2-carbothioamide.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]pyrrole-2-carbothioamide
PubChem CID114654124
Molecular FormulaC12H11BrN2S
Molecular Weight295.21 g/mol
Exact Mass293.98
IUPAC Name1-[(4-bromophenyl)methyl]pyrrole-2-carbothioamide
SMILESNC(=S)c1cccn1Cc1ccc(Br)cc1
InChIInChI=1S/C12H11BrN2S/c13-10-5-3-9(4-6-10)8-15-7-1-2-11(15)12(14)16/h1-7H,8H2,(H2,14,16)
InChIKeyMFIZHMLSUDWEBQ-UHFFFAOYSA-N
XLogP2.93
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.21
LogP ≤ 52.93
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-[(5-bromo-2-pyridinyl)methyl]pyrrole-2-carbothioamide
CID 114653975
1-[(4-bromo-2-fluorophenyl)methyl]pyrrole-2-carbothioamide
CID 114653640
1-(thiophen-3-ylmethyl)pyrrole-2-carbothioamide
CID 114654220
1-[(3-fluorophenyl)methyl]pyrrole-2-carbothioamide
CID 114654140
1-(thiophen-2-ylmethyl)pyrrole-2-carbothioamide
CID 114653630
1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrole-2-carbothioamide
CID 114654226
2-[2-[(2-carbamothioylpyrrol-1-yl)methyl]phenyl]acetic acid
CID 114653807
1-[(4-bromophenyl)methyl]indole-6-carbothioamide
CID 107917511
1-[(2,3-difluorophenyl)methyl]pyrrole-2-carbothioamide
CID 114653749
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]ethanamine
CID 66403702
1-[(4-aminophenyl)methyl]pyrrole-2-carboxylic acid
CID 154695147
ethyl 1-[[4-(aminomethyl)phenyl]methyl]pyrrole-2-carboxylate
CID 71537103

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]pyrrole-2-carbothioamide?
The IUPAC name of 1-[(4-bromophenyl)methyl]pyrrole-2-carbothioamide (CID 114654124) is 1-[(4-bromophenyl)methyl]pyrrole-2-carbothioamide.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]pyrrole-2-carbothioamide?
The canonical SMILES for 1-[(4-bromophenyl)methyl]pyrrole-2-carbothioamide is NC(=S)c1cccn1Cc1ccc(Br)cc1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]pyrrole-2-carbothioamide?
The InChIKey is MFIZHMLSUDWEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2S/c13-10-5-3-9(4-6-10)8-15-7-1-2-11(15)12(14)16/h1-7H,8H2,(H2,14,16).
What are the key properties of 1-[(4-bromophenyl)methyl]pyrrole-2-carbothioamide?
1-[(4-bromophenyl)methyl]pyrrole-2-carbothioamide has a molecular weight of 295.21 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]pyrrole-2-carbothioamide is sourced from PubChem (CID 114654124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).