4-(7-bromo-1-methylbenzimidazol-5-yl)sulfonyl-5-methylsulfanylthiophene-2-carboximidamide

C14H13BrN4O2S3 — CID 21057138

IUPAC4-(7-bromo-1-methylbenzimidazol-5-yl)sulfonyl-5-methylsulfanylthiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(S(=O)(=O)c2cc(Br)c3c(c2)ncn3C)c(SC)s1
InChIInChI=1S/C14H13BrN4O2S3/c1-19-6-18-9-4-7(3-8(15)12(9)19)24(20,21)11-5-10(13(16)17)23-14(11)22-2/h3-6H,1-2H3,(H3,16,17)
InChIKeyQWZRNGBQOKSSMJ-UHFFFAOYSA-N
MW445.39 g/mol
LogP3.24
Rot. Bonds4

About 4-(7-bromo-1-methylbenzimidazol-5-yl)sulfonyl-5-methylsulfanylthiophene-2-carboximidamide

4-(7-bromo-1-methylbenzimidazol-5-yl)sulfonyl-5-methylsulfanylthiophene-2-carboximidamide (PubChem CID 21057138) has the molecular formula C14H13BrN4O2S3 and a molecular weight of 445.39 g/mol. Its IUPAC name is 4-(7-bromo-1-methylbenzimidazol-5-yl)sulfonyl-5-methylsulfanylthiophene-2-carboximidamide.

Molecular Properties

Compound Name4-(7-bromo-1-methylbenzimidazol-5-yl)sulfonyl-5-methylsulfanylthiophene-2-carboximidamide
PubChem CID21057138
Molecular FormulaC14H13BrN4O2S3
Molecular Weight445.39 g/mol
Exact Mass443.94
IUPAC Name4-(7-bromo-1-methylbenzimidazol-5-yl)sulfonyl-5-methylsulfanylthiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(S(=O)(=O)c2cc(Br)c3c(c2)ncn3C)c(SC)s1
InChIInChI=1S/C14H13BrN4O2S3/c1-19-6-18-9-4-7(3-8(15)12(9)19)24(20,21)11-5-10(13(16)17)23-14(11)22-2/h3-6H,1-2H3,(H3,16,17)
InChIKeyQWZRNGBQOKSSMJ-UHFFFAOYSA-N
XLogP3.24
TPSA101.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.39
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[7-Bromo-1-[(2,5-difluorophenyl)methyl]benzimidazol-5-yl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide
CID 11948634
4-[7-bromo-1-(2,6-dichloro-benzyl)-1H-benzoimidazole-5-sulfonyl]-5-methylsulfanyl-thiophene-2-carboxamidine
CID 11250283
4-(1-allyl-7-bromo-1H-benzoimidazole-5-sulfonyl)-5-methylsulfanyl-thiophene-2-carboxamidine
CID 21057057
4-(1-benzyl-7-bromo-1H-benzoimidazole-5-sulfonyl)-5-methylsulfanyl-thiophene-2-carboxamidine
CID 21057058
4-(1-benzyl-1H-benzoimidazole-5-sulfonyl)-5-methylsulfanyl-thiophene-2-carboxamidine
CID 21057059
4-(3-allyl-7-bromo-3H-benzoimidazole-5-sulfonyl)-5-methylsulfanyl-thiophene-2-carboxamidine
CID 21057101
4-(3-benzyl-7-bromo-3H-benzoimidazole-5-sulfonyl)-5-methylsulfanyl-thiophene-2-carboxamidine
CID 21057103
4-(3-benzyl-3H-benzoimidazole-5-sulfonyl)-5-methylsulfanyl-thiophene-2-carboxamidine
CID 21057104
4-[7-bromo-1-(2,6-difluoro-benzyl)-1H-benzoimidazole-5-sulfonyl]-5-methylsulfanyl-thiophene-2-carboxamidine
CID 21057134
4-[7-bromo-1-(2-fluoro-5-nitro-benzyl)-1H-benzoimidazole-5-sulfonyl]-5-methylsulfanyl-thiophene-2-carboxamidine
CID 21057135
4-(7-bromo-1-phenyl-1H-benzoimidazole-5-sulfonyl)-5-methylsulfanyl-thiophene-2-carboxamidine
CID 21057139
4-[7-bromo-3-(2,5-difluoro-benzyl)-3H-benzoimidazole-5-sulfonyl]-5-methylsulfanyl-thiophene-2-carboxamidine
CID 21057140

Frequently Asked Questions

What is the IUPAC name of 4-(7-bromo-1-methylbenzimidazol-5-yl)sulfonyl-5-methylsulfanylthiophene-2-carboximidamide?
The IUPAC name of 4-(7-bromo-1-methylbenzimidazol-5-yl)sulfonyl-5-methylsulfanylthiophene-2-carboximidamide (CID 21057138) is 4-(7-bromo-1-methylbenzimidazol-5-yl)sulfonyl-5-methylsulfanylthiophene-2-carboximidamide.
What is the SMILES notation for 4-(7-bromo-1-methylbenzimidazol-5-yl)sulfonyl-5-methylsulfanylthiophene-2-carboximidamide?
The canonical SMILES for 4-(7-bromo-1-methylbenzimidazol-5-yl)sulfonyl-5-methylsulfanylthiophene-2-carboximidamide is [H]/N=C(\N)c1cc(S(=O)(=O)c2cc(Br)c3c(c2)ncn3C)c(SC)s1.
What is the InChIKey of 4-(7-bromo-1-methylbenzimidazol-5-yl)sulfonyl-5-methylsulfanylthiophene-2-carboximidamide?
The InChIKey is QWZRNGBQOKSSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN4O2S3/c1-19-6-18-9-4-7(3-8(15)12(9)19)24(20,21)11-5-10(13(16)17)23-14(11)22-2/h3-6H,1-2H3,(H3,16,17).
What are the key properties of 4-(7-bromo-1-methylbenzimidazol-5-yl)sulfonyl-5-methylsulfanylthiophene-2-carboximidamide?
4-(7-bromo-1-methylbenzimidazol-5-yl)sulfonyl-5-methylsulfanylthiophene-2-carboximidamide has a molecular weight of 445.39 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-bromo-1-methylbenzimidazol-5-yl)sulfonyl-5-methylsulfanylthiophene-2-carboximidamide is sourced from PubChem (CID 21057138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).