[2-(4,5-dibromothiophen-2-yl)-1-propylbenzimidazol-5-yl]methanamine

C15H15Br2N3S — CID 80537091

IUPAC[2-(4,5-dibromothiophen-2-yl)-1-propylbenzimidazol-5-yl]methanamine
SMILESCCCn1c(-c2cc(Br)c(Br)s2)nc2cc(CN)ccc21
InChIInChI=1S/C15H15Br2N3S/c1-2-5-20-12-4-3-9(8-18)6-11(12)19-15(20)13-7-10(16)14(17)21-13/h3-4,6-7H,2,5,8,18H2,1H3
InChIKeyMRASRCVUHLSCFE-UHFFFAOYSA-N
MW429.18 g/mol
LogP5.16
Rot. Bonds4

About [2-(4,5-dibromothiophen-2-yl)-1-propylbenzimidazol-5-yl]methanamine

[2-(4,5-dibromothiophen-2-yl)-1-propylbenzimidazol-5-yl]methanamine (PubChem CID 80537091) has the molecular formula C15H15Br2N3S and a molecular weight of 429.18 g/mol. Its IUPAC name is [2-(4,5-dibromothiophen-2-yl)-1-propylbenzimidazol-5-yl]methanamine.

Molecular Properties

Compound Name[2-(4,5-dibromothiophen-2-yl)-1-propylbenzimidazol-5-yl]methanamine
PubChem CID80537091
Molecular FormulaC15H15Br2N3S
Molecular Weight429.18 g/mol
Exact Mass426.94
IUPAC Name[2-(4,5-dibromothiophen-2-yl)-1-propylbenzimidazol-5-yl]methanamine
SMILESCCCn1c(-c2cc(Br)c(Br)s2)nc2cc(CN)ccc21
InChIInChI=1S/C15H15Br2N3S/c1-2-5-20-12-4-3-9(8-18)6-11(12)19-15(20)13-7-10(16)14(17)21-13/h3-4,6-7H,2,5,8,18H2,1H3
InChIKeyMRASRCVUHLSCFE-UHFFFAOYSA-N
XLogP5.16
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.18
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(4,5-dibromothiophen-2-yl)-1-propylbenzimidazol-5-yl]methanamine?
The IUPAC name of [2-(4,5-dibromothiophen-2-yl)-1-propylbenzimidazol-5-yl]methanamine (CID 80537091) is [2-(4,5-dibromothiophen-2-yl)-1-propylbenzimidazol-5-yl]methanamine.
What is the SMILES notation for [2-(4,5-dibromothiophen-2-yl)-1-propylbenzimidazol-5-yl]methanamine?
The canonical SMILES for [2-(4,5-dibromothiophen-2-yl)-1-propylbenzimidazol-5-yl]methanamine is CCCn1c(-c2cc(Br)c(Br)s2)nc2cc(CN)ccc21.
What is the InChIKey of [2-(4,5-dibromothiophen-2-yl)-1-propylbenzimidazol-5-yl]methanamine?
The InChIKey is MRASRCVUHLSCFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Br2N3S/c1-2-5-20-12-4-3-9(8-18)6-11(12)19-15(20)13-7-10(16)14(17)21-13/h3-4,6-7H,2,5,8,18H2,1H3.
What are the key properties of [2-(4,5-dibromothiophen-2-yl)-1-propylbenzimidazol-5-yl]methanamine?
[2-(4,5-dibromothiophen-2-yl)-1-propylbenzimidazol-5-yl]methanamine has a molecular weight of 429.18 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4,5-dibromothiophen-2-yl)-1-propylbenzimidazol-5-yl]methanamine is sourced from PubChem (CID 80537091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).