1-[(5-bromo-2-pyridinyl)methyl]pyrrole-2-carbothioamide

C11H10BrN3S — CID 114653975

IUPAC1-[(5-bromo-2-pyridinyl)methyl]pyrrole-2-carbothioamide
SMILESNC(=S)c1cccn1Cc1ccc(Br)cn1
InChIInChI=1S/C11H10BrN3S/c12-8-3-4-9(14-6-8)7-15-5-1-2-10(15)11(13)16/h1-6H,7H2,(H2,13,16)
InChIKeyGYYPTSUZZFDZEZ-UHFFFAOYSA-N
MW296.19 g/mol
LogP2.33
Rot. Bonds3

About 1-[(5-bromo-2-pyridinyl)methyl]pyrrole-2-carbothioamide

1-[(5-bromo-2-pyridinyl)methyl]pyrrole-2-carbothioamide (PubChem CID 114653975) has the molecular formula C11H10BrN3S and a molecular weight of 296.19 g/mol. Its IUPAC name is 1-[(5-bromo-2-pyridinyl)methyl]pyrrole-2-carbothioamide.

Molecular Properties

Compound Name1-[(5-bromo-2-pyridinyl)methyl]pyrrole-2-carbothioamide
PubChem CID114653975
Molecular FormulaC11H10BrN3S
Molecular Weight296.19 g/mol
Exact Mass294.98
IUPAC Name1-[(5-bromo-2-pyridinyl)methyl]pyrrole-2-carbothioamide
SMILESNC(=S)c1cccn1Cc1ccc(Br)cn1
InChIInChI=1S/C11H10BrN3S/c12-8-3-4-9(14-6-8)7-15-5-1-2-10(15)11(13)16/h1-6H,7H2,(H2,13,16)
InChIKeyGYYPTSUZZFDZEZ-UHFFFAOYSA-N
XLogP2.33
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.19
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-bromophenyl)methyl]pyrrole-2-carbothioamide
CID 114654124
1-[(4-bromo-2-fluorophenyl)methyl]pyrrole-2-carbothioamide
CID 114653640
1-(5-bromopyrimidin-2-yl)pyrrole-2-carbothioamide
CID 114654342
1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrole-2-carbothioamide
CID 114654226
2-(5-bromo-2-pyridinyl)-N'-hydroxyethanimidamide
CID 130167206
2-[2-[(2-carbamothioylpyrrol-1-yl)methyl]phenyl]acetic acid
CID 114653807
5-bromo-2-[[4-(chloromethyl)triazol-1-yl]methyl]pyridine
CID 104810331
5-bromo-2-[[2-(chloromethyl)imidazol-1-yl]methyl]pyridine
CID 104801414
1-[(5-bromo-2-pyridinyl)methyl]quinolin-4-one
CID 104809188
1-[(5-bromo-2-pyridinyl)methyl]-4-chloroindole
CID 116623535
1-[(3-fluorophenyl)methyl]pyrrole-2-carbothioamide
CID 114654140
1-[(2,3-difluorophenyl)methyl]pyrrole-2-carbothioamide
CID 114653749

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-pyridinyl)methyl]pyrrole-2-carbothioamide?
The IUPAC name of 1-[(5-bromo-2-pyridinyl)methyl]pyrrole-2-carbothioamide (CID 114653975) is 1-[(5-bromo-2-pyridinyl)methyl]pyrrole-2-carbothioamide.
What is the SMILES notation for 1-[(5-bromo-2-pyridinyl)methyl]pyrrole-2-carbothioamide?
The canonical SMILES for 1-[(5-bromo-2-pyridinyl)methyl]pyrrole-2-carbothioamide is NC(=S)c1cccn1Cc1ccc(Br)cn1.
What is the InChIKey of 1-[(5-bromo-2-pyridinyl)methyl]pyrrole-2-carbothioamide?
The InChIKey is GYYPTSUZZFDZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3S/c12-8-3-4-9(14-6-8)7-15-5-1-2-10(15)11(13)16/h1-6H,7H2,(H2,13,16).
What are the key properties of 1-[(5-bromo-2-pyridinyl)methyl]pyrrole-2-carbothioamide?
1-[(5-bromo-2-pyridinyl)methyl]pyrrole-2-carbothioamide has a molecular weight of 296.19 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-pyridinyl)methyl]pyrrole-2-carbothioamide is sourced from PubChem (CID 114653975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).