1-(3H-benzimidazol-5-yl)-1-[2,3-difluoro-4-(5-methylthiophen-3-yl)phenyl]ethane-1,2-diamine

C20H18F2N4S — CID 146422730

IUPAC1-(3H-benzimidazol-5-yl)-1-[2,3-difluoro-4-(5-methylthiophen-3-yl)phenyl]ethane-1,2-diamine
SMILESCc1cc(-c2ccc(C(N)(CN)c3ccc4nc[nH]c4c3)c(F)c2F)cs1
InChIInChI=1S/C20H18F2N4S/c1-11-6-12(8-27-11)14-3-4-15(19(22)18(14)21)20(24,9-23)13-2-5-16-17(7-13)26-10-25-16/h2-8,10H,9,23-24H2,1H3,(H,25,26)
InChIKeyRPCCRXDAFVBTFG-UHFFFAOYSA-N
MW384.46 g/mol
LogP4.04
Rot. Bonds4

About 1-(3H-benzimidazol-5-yl)-1-[2,3-difluoro-4-(5-methylthiophen-3-yl)phenyl]ethane-1,2-diamine

1-(3H-benzimidazol-5-yl)-1-[2,3-difluoro-4-(5-methylthiophen-3-yl)phenyl]ethane-1,2-diamine (PubChem CID 146422730) has the molecular formula C20H18F2N4S and a molecular weight of 384.46 g/mol. Its IUPAC name is 1-(3H-benzimidazol-5-yl)-1-[2,3-difluoro-4-(5-methylthiophen-3-yl)phenyl]ethane-1,2-diamine.

Molecular Properties

Compound Name1-(3H-benzimidazol-5-yl)-1-[2,3-difluoro-4-(5-methylthiophen-3-yl)phenyl]ethane-1,2-diamine
PubChem CID146422730
Molecular FormulaC20H18F2N4S
Molecular Weight384.46 g/mol
Exact Mass384.12
IUPAC Name1-(3H-benzimidazol-5-yl)-1-[2,3-difluoro-4-(5-methylthiophen-3-yl)phenyl]ethane-1,2-diamine
SMILESCc1cc(-c2ccc(C(N)(CN)c3ccc4nc[nH]c4c3)c(F)c2F)cs1
InChIInChI=1S/C20H18F2N4S/c1-11-6-12(8-27-11)14-3-4-15(19(22)18(14)21)20(24,9-23)13-2-5-16-17(7-13)26-10-25-16/h2-8,10H,9,23-24H2,1H3,(H,25,26)
InChIKeyRPCCRXDAFVBTFG-UHFFFAOYSA-N
XLogP4.04
TPSA80.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3H-benzimidazol-5-yl)-1-[2,3-difluoro-4-(5-methylthiophen-3-yl)phenyl]ethane-1,2-diamine?
The IUPAC name of 1-(3H-benzimidazol-5-yl)-1-[2,3-difluoro-4-(5-methylthiophen-3-yl)phenyl]ethane-1,2-diamine (CID 146422730) is 1-(3H-benzimidazol-5-yl)-1-[2,3-difluoro-4-(5-methylthiophen-3-yl)phenyl]ethane-1,2-diamine.
What is the SMILES notation for 1-(3H-benzimidazol-5-yl)-1-[2,3-difluoro-4-(5-methylthiophen-3-yl)phenyl]ethane-1,2-diamine?
The canonical SMILES for 1-(3H-benzimidazol-5-yl)-1-[2,3-difluoro-4-(5-methylthiophen-3-yl)phenyl]ethane-1,2-diamine is Cc1cc(-c2ccc(C(N)(CN)c3ccc4nc[nH]c4c3)c(F)c2F)cs1.
What is the InChIKey of 1-(3H-benzimidazol-5-yl)-1-[2,3-difluoro-4-(5-methylthiophen-3-yl)phenyl]ethane-1,2-diamine?
The InChIKey is RPCCRXDAFVBTFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N4S/c1-11-6-12(8-27-11)14-3-4-15(19(22)18(14)21)20(24,9-23)13-2-5-16-17(7-13)26-10-25-16/h2-8,10H,9,23-24H2,1H3,(H,25,26).
What are the key properties of 1-(3H-benzimidazol-5-yl)-1-[2,3-difluoro-4-(5-methylthiophen-3-yl)phenyl]ethane-1,2-diamine?
1-(3H-benzimidazol-5-yl)-1-[2,3-difluoro-4-(5-methylthiophen-3-yl)phenyl]ethane-1,2-diamine has a molecular weight of 384.46 g/mol, XLogP of 4.04, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3H-benzimidazol-5-yl)-1-[2,3-difluoro-4-(5-methylthiophen-3-yl)phenyl]ethane-1,2-diamine is sourced from PubChem (CID 146422730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).