(3R)-N-[3-(1-methylbenzimidazol-2-yl)propyl]thian-3-amine

C16H23N3S — CID 124616836

IUPAC(3R)-N-[3-(1-methylbenzimidazol-2-yl)propyl]thian-3-amine
SMILESCn1c(CCCN[C@@H]2CCCSC2)nc2ccccc21
InChIInChI=1S/C16H23N3S/c1-19-15-8-3-2-7-14(15)18-16(19)9-4-10-17-13-6-5-11-20-12-13/h2-3,7-8,13,17H,4-6,9-12H2,1H3/t13-/m1/s1
InChIKeyQYSCANGLZXDUFP-CYBMUJFWSA-N
MW289.45 g/mol
LogP2.99
Rot. Bonds5

About (3R)-N-[3-(1-methylbenzimidazol-2-yl)propyl]thian-3-amine

(3R)-N-[3-(1-methylbenzimidazol-2-yl)propyl]thian-3-amine (PubChem CID 124616836) has the molecular formula C16H23N3S and a molecular weight of 289.45 g/mol. Its IUPAC name is (3R)-N-[3-(1-methylbenzimidazol-2-yl)propyl]thian-3-amine.

Molecular Properties

Compound Name(3R)-N-[3-(1-methylbenzimidazol-2-yl)propyl]thian-3-amine
PubChem CID124616836
Molecular FormulaC16H23N3S
Molecular Weight289.45 g/mol
Exact Mass289.16
IUPAC Name(3R)-N-[3-(1-methylbenzimidazol-2-yl)propyl]thian-3-amine
SMILESCn1c(CCCN[C@@H]2CCCSC2)nc2ccccc21
InChIInChI=1S/C16H23N3S/c1-19-15-8-3-2-7-14(15)18-16(19)9-4-10-17-13-6-5-11-20-12-13/h2-3,7-8,13,17H,4-6,9-12H2,1H3/t13-/m1/s1
InChIKeyQYSCANGLZXDUFP-CYBMUJFWSA-N
XLogP2.99
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.45
LogP ≤ 52.99
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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Related Compounds

N-[3-(1-methylbenzimidazol-2-yl)propyl]thian-3-amine
CID 122559427
N-[2-(2-methylbenzimidazol-1-yl)ethyl]thian-3-amine
CID 62871960
N-[3-(benzimidazol-1-yl)propyl]thian-3-amine
CID 62872143
N-cyclopentyl-2-[3-(1-methylbenzimidazol-2-yl)propylamino]propanamide
CID 50951475
1-methyl-2-[4-(1-methylbenzimidazol-2-yl)butyl]benzimidazole
CID 171320881
2-(1-methylbenzimidazol-2-yl)-1-(thiolan-3-yl)ethanol
CID 105111555
N-[3-(1-methylbenzimidazol-2-yl)propyl]pyrimidin-2-amine
CID 71983544
2-(4-chlorobutyl)-1-methylbenzimidazole
CID 43142612
4-[3-(1-methylbenzimidazol-2-yl)propylamino]butan-1-ol
CID 83962016
N'-[3-(1-methylbenzimidazol-2-yl)propyl]butane-1,4-diamine
CID 83962059
1-cyclopropyl-N-methyl-4-(1-methylbenzimidazol-2-yl)butan-1-amine
CID 79750805
N-[3-(1-methylbenzimidazol-2-yl)propyl]pyrrolidine-1-sulfonamide
CID 122563972

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[3-(1-methylbenzimidazol-2-yl)propyl]thian-3-amine?
The IUPAC name of (3R)-N-[3-(1-methylbenzimidazol-2-yl)propyl]thian-3-amine (CID 124616836) is (3R)-N-[3-(1-methylbenzimidazol-2-yl)propyl]thian-3-amine.
What is the SMILES notation for (3R)-N-[3-(1-methylbenzimidazol-2-yl)propyl]thian-3-amine?
The canonical SMILES for (3R)-N-[3-(1-methylbenzimidazol-2-yl)propyl]thian-3-amine is Cn1c(CCCN[C@@H]2CCCSC2)nc2ccccc21.
What is the InChIKey of (3R)-N-[3-(1-methylbenzimidazol-2-yl)propyl]thian-3-amine?
The InChIKey is QYSCANGLZXDUFP-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H23N3S/c1-19-15-8-3-2-7-14(15)18-16(19)9-4-10-17-13-6-5-11-20-12-13/h2-3,7-8,13,17H,4-6,9-12H2,1H3/t13-/m1/s1.
What are the key properties of (3R)-N-[3-(1-methylbenzimidazol-2-yl)propyl]thian-3-amine?
(3R)-N-[3-(1-methylbenzimidazol-2-yl)propyl]thian-3-amine has a molecular weight of 289.45 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[3-(1-methylbenzimidazol-2-yl)propyl]thian-3-amine is sourced from PubChem (CID 124616836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).