N-[3-(benzimidazol-1-yl)propyl]thian-3-amine

C15H21N3S — CID 62872143

IUPACN-[3-(benzimidazol-1-yl)propyl]thian-3-amine
SMILESc1ccc2c(c1)ncn2CCCNC1CCCSC1
InChIInChI=1S/C15H21N3S/c1-2-7-15-14(6-1)17-12-18(15)9-4-8-16-13-5-3-10-19-11-13/h1-2,6-7,12-13,16H,3-5,8-11H2
InChIKeyPDFXLEGCTSMJDP-UHFFFAOYSA-N
MW275.42 g/mol
LogP2.91
Rot. Bonds5

About N-[3-(benzimidazol-1-yl)propyl]thian-3-amine

N-[3-(benzimidazol-1-yl)propyl]thian-3-amine (PubChem CID 62872143) has the molecular formula C15H21N3S and a molecular weight of 275.42 g/mol. Its IUPAC name is N-[3-(benzimidazol-1-yl)propyl]thian-3-amine.

Molecular Properties

Compound NameN-[3-(benzimidazol-1-yl)propyl]thian-3-amine
PubChem CID62872143
Molecular FormulaC15H21N3S
Molecular Weight275.42 g/mol
Exact Mass275.15
IUPAC NameN-[3-(benzimidazol-1-yl)propyl]thian-3-amine
SMILESc1ccc2c(c1)ncn2CCCNC1CCCSC1
InChIInChI=1S/C15H21N3S/c1-2-7-15-14(6-1)17-12-18(15)9-4-8-16-13-5-3-10-19-11-13/h1-2,6-7,12-13,16H,3-5,8-11H2
InChIKeyPDFXLEGCTSMJDP-UHFFFAOYSA-N
XLogP2.91
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(benzimidazol-1-yl)propyl]thian-3-amine?
The IUPAC name of N-[3-(benzimidazol-1-yl)propyl]thian-3-amine (CID 62872143) is N-[3-(benzimidazol-1-yl)propyl]thian-3-amine.
What is the SMILES notation for N-[3-(benzimidazol-1-yl)propyl]thian-3-amine?
The canonical SMILES for N-[3-(benzimidazol-1-yl)propyl]thian-3-amine is c1ccc2c(c1)ncn2CCCNC1CCCSC1.
What is the InChIKey of N-[3-(benzimidazol-1-yl)propyl]thian-3-amine?
The InChIKey is PDFXLEGCTSMJDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3S/c1-2-7-15-14(6-1)17-12-18(15)9-4-8-16-13-5-3-10-19-11-13/h1-2,6-7,12-13,16H,3-5,8-11H2.
What are the key properties of N-[3-(benzimidazol-1-yl)propyl]thian-3-amine?
N-[3-(benzimidazol-1-yl)propyl]thian-3-amine has a molecular weight of 275.42 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(benzimidazol-1-yl)propyl]thian-3-amine is sourced from PubChem (CID 62872143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).