1-[4-chloro-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]phenyl]-N-methylmethanamine

C16H16ClN3S — CID 114864533

IUPAC1-[4-chloro-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]phenyl]-N-methylmethanamine
SMILESCNCc1ccc(Cl)cc1Sc1nc2ccc(C)cc2[nH]1
InChIInChI=1S/C16H16ClN3S/c1-10-3-6-13-14(7-10)20-16(19-13)21-15-8-12(17)5-4-11(15)9-18-2/h3-8,18H,9H2,1-2H3,(H,19,20)
InChIKeyXGPLWNPMGLOCFI-UHFFFAOYSA-N
MW317.85 g/mol
LogP4.40
Rot. Bonds4

About 1-[4-chloro-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]phenyl]-N-methylmethanamine

1-[4-chloro-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]phenyl]-N-methylmethanamine (PubChem CID 114864533) has the molecular formula C16H16ClN3S and a molecular weight of 317.85 g/mol. Its IUPAC name is 1-[4-chloro-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-chloro-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]phenyl]-N-methylmethanamine
PubChem CID114864533
Molecular FormulaC16H16ClN3S
Molecular Weight317.85 g/mol
Exact Mass317.08
IUPAC Name1-[4-chloro-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]phenyl]-N-methylmethanamine
SMILESCNCc1ccc(Cl)cc1Sc1nc2ccc(C)cc2[nH]1
InChIInChI=1S/C16H16ClN3S/c1-10-3-6-13-14(7-10)20-16(19-13)21-15-8-12(17)5-4-11(15)9-18-2/h3-8,18H,9H2,1-2H3,(H,19,20)
InChIKeyXGPLWNPMGLOCFI-UHFFFAOYSA-N
XLogP4.40
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.85
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]phenyl]-N-methylmethanamine?
The IUPAC name of 1-[4-chloro-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]phenyl]-N-methylmethanamine (CID 114864533) is 1-[4-chloro-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[4-chloro-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[4-chloro-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]phenyl]-N-methylmethanamine is CNCc1ccc(Cl)cc1Sc1nc2ccc(C)cc2[nH]1.
What is the InChIKey of 1-[4-chloro-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]phenyl]-N-methylmethanamine?
The InChIKey is XGPLWNPMGLOCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3S/c1-10-3-6-13-14(7-10)20-16(19-13)21-15-8-12(17)5-4-11(15)9-18-2/h3-8,18H,9H2,1-2H3,(H,19,20).
What are the key properties of 1-[4-chloro-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]phenyl]-N-methylmethanamine?
1-[4-chloro-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]phenyl]-N-methylmethanamine has a molecular weight of 317.85 g/mol, XLogP of 4.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]phenyl]-N-methylmethanamine is sourced from PubChem (CID 114864533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).