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

C16H15BrN4O2S3 — CID 21057057

IUPAC4-(7-bromo-1-prop-2-enylbenzimidazol-5-yl)sulfonyl-5-methylsulfanylthiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(S(=O)(=O)c2cc(Br)c3c(c2)ncn3CC=C)c(SC)s1
InChIInChI=1S/C16H15BrN4O2S3/c1-3-4-21-8-20-11-6-9(5-10(17)14(11)21)26(22,23)13-7-12(15(18)19)25-16(13)24-2/h3,5-8H,1,4H2,2H3,(H3,18,19)
InChIKeyYJDVRGBEMKVBNF-UHFFFAOYSA-N
MW471.43 g/mol
LogP3.89
Rot. Bonds6

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

4-(7-bromo-1-prop-2-enylbenzimidazol-5-yl)sulfonyl-5-methylsulfanylthiophene-2-carboximidamide (PubChem CID 21057057) has the molecular formula C16H15BrN4O2S3 and a molecular weight of 471.43 g/mol. Its IUPAC name is 4-(7-bromo-1-prop-2-enylbenzimidazol-5-yl)sulfonyl-5-methylsulfanylthiophene-2-carboximidamide.

Molecular Properties

Compound Name4-(7-bromo-1-prop-2-enylbenzimidazol-5-yl)sulfonyl-5-methylsulfanylthiophene-2-carboximidamide
PubChem CID21057057
Molecular FormulaC16H15BrN4O2S3
Molecular Weight471.43 g/mol
Exact Mass469.95
IUPAC Name4-(7-bromo-1-prop-2-enylbenzimidazol-5-yl)sulfonyl-5-methylsulfanylthiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(S(=O)(=O)c2cc(Br)c3c(c2)ncn3CC=C)c(SC)s1
InChIInChI=1S/C16H15BrN4O2S3/c1-3-4-21-8-20-11-6-9(5-10(17)14(11)21)26(22,23)13-7-12(15(18)19)25-16(13)24-2/h3,5-8H,1,4H2,2H3,(H3,18,19)
InChIKeyYJDVRGBEMKVBNF-UHFFFAOYSA-N
XLogP3.89
TPSA101.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.43
LogP ≤ 53.89
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(7-bromo-1-prop-2-enylbenzimidazol-5-yl)sulfonyl-5-methylsulfanylthiophene-2-carboximidamide?
The IUPAC name of 4-(7-bromo-1-prop-2-enylbenzimidazol-5-yl)sulfonyl-5-methylsulfanylthiophene-2-carboximidamide (CID 21057057) is 4-(7-bromo-1-prop-2-enylbenzimidazol-5-yl)sulfonyl-5-methylsulfanylthiophene-2-carboximidamide.
What is the SMILES notation for 4-(7-bromo-1-prop-2-enylbenzimidazol-5-yl)sulfonyl-5-methylsulfanylthiophene-2-carboximidamide?
The canonical SMILES for 4-(7-bromo-1-prop-2-enylbenzimidazol-5-yl)sulfonyl-5-methylsulfanylthiophene-2-carboximidamide is [H]/N=C(\N)c1cc(S(=O)(=O)c2cc(Br)c3c(c2)ncn3CC=C)c(SC)s1.
What is the InChIKey of 4-(7-bromo-1-prop-2-enylbenzimidazol-5-yl)sulfonyl-5-methylsulfanylthiophene-2-carboximidamide?
The InChIKey is YJDVRGBEMKVBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN4O2S3/c1-3-4-21-8-20-11-6-9(5-10(17)14(11)21)26(22,23)13-7-12(15(18)19)25-16(13)24-2/h3,5-8H,1,4H2,2H3,(H3,18,19).
What are the key properties of 4-(7-bromo-1-prop-2-enylbenzimidazol-5-yl)sulfonyl-5-methylsulfanylthiophene-2-carboximidamide?
4-(7-bromo-1-prop-2-enylbenzimidazol-5-yl)sulfonyl-5-methylsulfanylthiophene-2-carboximidamide has a molecular weight of 471.43 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-bromo-1-prop-2-enylbenzimidazol-5-yl)sulfonyl-5-methylsulfanylthiophene-2-carboximidamide is sourced from PubChem (CID 21057057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).