1-[(4-bromo-2-fluorophenyl)methyl]pyrrole-2-carbothioamide

C12H10BrFN2S — CID 114653640

IUPAC1-[(4-bromo-2-fluorophenyl)methyl]pyrrole-2-carbothioamide
SMILESNC(=S)c1cccn1Cc1ccc(Br)cc1F
InChIInChI=1S/C12H10BrFN2S/c13-9-4-3-8(10(14)6-9)7-16-5-1-2-11(16)12(15)17/h1-6H,7H2,(H2,15,17)
InChIKeyIYZSHAATNMNUJV-UHFFFAOYSA-N
MW313.20 g/mol
LogP3.07
Rot. Bonds3

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

1-[(4-bromo-2-fluorophenyl)methyl]pyrrole-2-carbothioamide (PubChem CID 114653640) has the molecular formula C12H10BrFN2S and a molecular weight of 313.20 g/mol. Its IUPAC name is 1-[(4-bromo-2-fluorophenyl)methyl]pyrrole-2-carbothioamide.

Molecular Properties

Compound Name1-[(4-bromo-2-fluorophenyl)methyl]pyrrole-2-carbothioamide
PubChem CID114653640
Molecular FormulaC12H10BrFN2S
Molecular Weight313.20 g/mol
Exact Mass311.97
IUPAC Name1-[(4-bromo-2-fluorophenyl)methyl]pyrrole-2-carbothioamide
SMILESNC(=S)c1cccn1Cc1ccc(Br)cc1F
InChIInChI=1S/C12H10BrFN2S/c13-9-4-3-8(10(14)6-9)7-16-5-1-2-11(16)12(15)17/h1-6H,7H2,(H2,15,17)
InChIKeyIYZSHAATNMNUJV-UHFFFAOYSA-N
XLogP3.07
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.20
LogP ≤ 53.07
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-[(4-bromo-2-fluorophenyl)methyl]pyrrol-2-yl]methanamine
CID 66409261
1-[(2,3-difluorophenyl)methyl]pyrrole-2-carbothioamide
CID 114653749
1-[(5-bromo-2-fluorophenyl)methyl]-2-oxopyridine-3-carbothioamide
CID 107017850
1-[(3-fluorophenyl)methyl]pyrrole-2-carbothioamide
CID 114654140
2-[2-[(2-carbamothioylpyrrol-1-yl)methyl]phenyl]acetic acid
CID 114653807
ethyl 1-[(4-chloro-2-fluorophenyl)methyl]pyrrole-2-carboxylate
CID 102604440
4-[(3-bromo-2-oxo-1-pyridinyl)methyl]-3-fluorobenzamide
CID 114761112
1-[(4-bromo-2-fluorophenyl)methyl]indol-6-amine
CID 43438690
1-[(4-bromo-2-fluorophenyl)methyl]-4-methylpyrazine-2,3-dione
CID 55127512
3-amino-1-[(5-bromo-2-fluorophenyl)methyl]pyridin-2-one
CID 55035567
ethyl 1-[(4-cyano-2-fluorophenyl)methyl]pyrrole-2-carboxylate
CID 105422091
4-[(6-bromoindol-1-yl)methyl]-3-fluorobenzamide
CID 116621806

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2-fluorophenyl)methyl]pyrrole-2-carbothioamide?
The IUPAC name of 1-[(4-bromo-2-fluorophenyl)methyl]pyrrole-2-carbothioamide (CID 114653640) is 1-[(4-bromo-2-fluorophenyl)methyl]pyrrole-2-carbothioamide.
What is the SMILES notation for 1-[(4-bromo-2-fluorophenyl)methyl]pyrrole-2-carbothioamide?
The canonical SMILES for 1-[(4-bromo-2-fluorophenyl)methyl]pyrrole-2-carbothioamide is NC(=S)c1cccn1Cc1ccc(Br)cc1F.
What is the InChIKey of 1-[(4-bromo-2-fluorophenyl)methyl]pyrrole-2-carbothioamide?
The InChIKey is IYZSHAATNMNUJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrFN2S/c13-9-4-3-8(10(14)6-9)7-16-5-1-2-11(16)12(15)17/h1-6H,7H2,(H2,15,17).
What are the key properties of 1-[(4-bromo-2-fluorophenyl)methyl]pyrrole-2-carbothioamide?
1-[(4-bromo-2-fluorophenyl)methyl]pyrrole-2-carbothioamide has a molecular weight of 313.20 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-2-fluorophenyl)methyl]pyrrole-2-carbothioamide is sourced from PubChem (CID 114653640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).