1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrole-2-carbothioamide

C11H13BrN4S — CID 114654226

IUPAC1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrole-2-carbothioamide
SMILESCc1nn(C)c(Cn2cccc2C(N)=S)c1Br
InChIInChI=1S/C11H13BrN4S/c1-7-10(12)9(15(2)14-7)6-16-5-3-4-8(16)11(13)17/h3-5H,6H2,1-2H3,(H2,13,17)
InChIKeyFHJABTIRTHZOHU-UHFFFAOYSA-N
MW313.22 g/mol
LogP1.98
Rot. Bonds3

About 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrole-2-carbothioamide

1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrole-2-carbothioamide (PubChem CID 114654226) has the molecular formula C11H13BrN4S and a molecular weight of 313.22 g/mol. Its IUPAC name is 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrole-2-carbothioamide.

Molecular Properties

Compound Name1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrole-2-carbothioamide
PubChem CID114654226
Molecular FormulaC11H13BrN4S
Molecular Weight313.22 g/mol
Exact Mass312.00
IUPAC Name1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrole-2-carbothioamide
SMILESCc1nn(C)c(Cn2cccc2C(N)=S)c1Br
InChIInChI=1S/C11H13BrN4S/c1-7-10(12)9(15(2)14-7)6-16-5-3-4-8(16)11(13)17/h3-5H,6H2,1-2H3,(H2,13,17)
InChIKeyFHJABTIRTHZOHU-UHFFFAOYSA-N
XLogP1.98
TPSA48.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.22
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrole-2-carbaldehyde
CID 66408998
ethyl 1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrole-2-carboxylate
CID 105421889
N-[[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-2-yl]methyl]-2-methylpropan-2-amine
CID 66402797
N-[[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-2-yl]methyl]propan-1-amine
CID 66403138
1-[(4-bromophenyl)methyl]pyrrole-2-carbothioamide
CID 114654124
1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-4-methylindole
CID 116620154
1-[(5-bromo-2-pyridinyl)methyl]pyrrole-2-carbothioamide
CID 114653975
[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]indol-7-yl]methanol
CID 102912135
1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3-propylimidazol-2-one
CID 80582219
1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]indole-4-carbonitrile
CID 107919198
1-[(4-bromo-2-fluorophenyl)methyl]pyrrole-2-carbothioamide
CID 114653640
1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3-propan-2-ylimidazol-2-one
CID 80582240

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrole-2-carbothioamide?
The IUPAC name of 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrole-2-carbothioamide (CID 114654226) is 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrole-2-carbothioamide.
What is the SMILES notation for 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrole-2-carbothioamide?
The canonical SMILES for 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrole-2-carbothioamide is Cc1nn(C)c(Cn2cccc2C(N)=S)c1Br.
What is the InChIKey of 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrole-2-carbothioamide?
The InChIKey is FHJABTIRTHZOHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN4S/c1-7-10(12)9(15(2)14-7)6-16-5-3-4-8(16)11(13)17/h3-5H,6H2,1-2H3,(H2,13,17).
What are the key properties of 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrole-2-carbothioamide?
1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrole-2-carbothioamide has a molecular weight of 313.22 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrole-2-carbothioamide is sourced from PubChem (CID 114654226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).