1-[(5-bromothiophen-2-yl)methyl]-1,2,4-triazole-3-carbothioamide

C8H7BrN4S2 — CID 62949425

IUPAC1-[(5-bromothiophen-2-yl)methyl]-1,2,4-triazole-3-carbothioamide
SMILESNC(=S)c1ncn(Cc2ccc(Br)s2)n1
InChIInChI=1S/C8H7BrN4S2/c9-6-2-1-5(15-6)3-13-4-11-8(12-13)7(10)14/h1-2,4H,3H2,(H2,10,14)
InChIKeyNIAKCOCAUFEAOV-UHFFFAOYSA-N
MW303.21 g/mol
LogP1.78
Rot. Bonds3

About 1-[(5-bromothiophen-2-yl)methyl]-1,2,4-triazole-3-carbothioamide

1-[(5-bromothiophen-2-yl)methyl]-1,2,4-triazole-3-carbothioamide (PubChem CID 62949425) has the molecular formula C8H7BrN4S2 and a molecular weight of 303.21 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)methyl]-1,2,4-triazole-3-carbothioamide.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)methyl]-1,2,4-triazole-3-carbothioamide
PubChem CID62949425
Molecular FormulaC8H7BrN4S2
Molecular Weight303.21 g/mol
Exact Mass301.93
IUPAC Name1-[(5-bromothiophen-2-yl)methyl]-1,2,4-triazole-3-carbothioamide
SMILESNC(=S)c1ncn(Cc2ccc(Br)s2)n1
InChIInChI=1S/C8H7BrN4S2/c9-6-2-1-5(15-6)3-13-4-11-8(12-13)7(10)14/h1-2,4H,3H2,(H2,10,14)
InChIKeyNIAKCOCAUFEAOV-UHFFFAOYSA-N
XLogP1.78
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.21
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-1,2,4-triazole-3-carbothioamide?
The IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-1,2,4-triazole-3-carbothioamide (CID 62949425) is 1-[(5-bromothiophen-2-yl)methyl]-1,2,4-triazole-3-carbothioamide.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)methyl]-1,2,4-triazole-3-carbothioamide?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)methyl]-1,2,4-triazole-3-carbothioamide is NC(=S)c1ncn(Cc2ccc(Br)s2)n1.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)methyl]-1,2,4-triazole-3-carbothioamide?
The InChIKey is NIAKCOCAUFEAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrN4S2/c9-6-2-1-5(15-6)3-13-4-11-8(12-13)7(10)14/h1-2,4H,3H2,(H2,10,14).
What are the key properties of 1-[(5-bromothiophen-2-yl)methyl]-1,2,4-triazole-3-carbothioamide?
1-[(5-bromothiophen-2-yl)methyl]-1,2,4-triazole-3-carbothioamide has a molecular weight of 303.21 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-2-yl)methyl]-1,2,4-triazole-3-carbothioamide is sourced from PubChem (CID 62949425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).