N-(4-methylpentyl)thian-3-amine

C11H23NS — CID 62871286

IUPACN-(4-methylpentyl)thian-3-amine
SMILESCC(C)CCCNC1CCCSC1
InChIInChI=1S/C11H23NS/c1-10(2)5-3-7-12-11-6-4-8-13-9-11/h10-12H,3-9H2,1-2H3
InChIKeyOZPMSZAANYCEDV-UHFFFAOYSA-N
MW201.38 g/mol
LogP2.91
Rot. Bonds5

About N-(4-methylpentyl)thian-3-amine

N-(4-methylpentyl)thian-3-amine (PubChem CID 62871286) has the molecular formula C11H23NS and a molecular weight of 201.38 g/mol. Its IUPAC name is N-(4-methylpentyl)thian-3-amine.

Molecular Properties

Compound NameN-(4-methylpentyl)thian-3-amine
PubChem CID62871286
Molecular FormulaC11H23NS
Molecular Weight201.38 g/mol
Exact Mass201.16
IUPAC NameN-(4-methylpentyl)thian-3-amine
SMILESCC(C)CCCNC1CCCSC1
InChIInChI=1S/C11H23NS/c1-10(2)5-3-7-12-11-6-4-8-13-9-11/h10-12H,3-9H2,1-2H3
InChIKeyOZPMSZAANYCEDV-UHFFFAOYSA-N
XLogP2.91
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.38
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(4-methylpentyl)thian-3-amine?
The IUPAC name of N-(4-methylpentyl)thian-3-amine (CID 62871286) is N-(4-methylpentyl)thian-3-amine.
What is the SMILES notation for N-(4-methylpentyl)thian-3-amine?
The canonical SMILES for N-(4-methylpentyl)thian-3-amine is CC(C)CCCNC1CCCSC1.
What is the InChIKey of N-(4-methylpentyl)thian-3-amine?
The InChIKey is OZPMSZAANYCEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NS/c1-10(2)5-3-7-12-11-6-4-8-13-9-11/h10-12H,3-9H2,1-2H3.
What are the key properties of N-(4-methylpentyl)thian-3-amine?
N-(4-methylpentyl)thian-3-amine has a molecular weight of 201.38 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylpentyl)thian-3-amine is sourced from PubChem (CID 62871286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).