3-[(dipropylamino)methyl]heptane-1-thiol

C14H31NS — CID 23362507

IUPAC3-[(dipropylamino)methyl]heptane-1-thiol
SMILESCCCCC(CCS)CN(CCC)CCC
InChIInChI=1S/C14H31NS/c1-4-7-8-14(9-12-16)13-15(10-5-2)11-6-3/h14,16H,4-13H2,1-3H3
InChIKeySPZLBDCUVZVCIZ-UHFFFAOYSA-N
MW245.48 g/mol
LogP4.23
Rot. Bonds11

About 3-[(dipropylamino)methyl]heptane-1-thiol

3-[(dipropylamino)methyl]heptane-1-thiol (PubChem CID 23362507) has the molecular formula C14H31NS and a molecular weight of 245.48 g/mol. Its IUPAC name is 3-[(dipropylamino)methyl]heptane-1-thiol.

Molecular Properties

Compound Name3-[(dipropylamino)methyl]heptane-1-thiol
PubChem CID23362507
Molecular FormulaC14H31NS
Molecular Weight245.48 g/mol
Exact Mass245.22
IUPAC Name3-[(dipropylamino)methyl]heptane-1-thiol
SMILESCCCCC(CCS)CN(CCC)CCC
InChIInChI=1S/C14H31NS/c1-4-7-8-14(9-12-16)13-15(10-5-2)11-6-3/h14,16H,4-13H2,1-3H3
InChIKeySPZLBDCUVZVCIZ-UHFFFAOYSA-N
XLogP4.23
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.48
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-[(dipropylamino)methyl]heptane-1-thiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(dipropylamino)methyl]heptane-1-thiol?
The IUPAC name of 3-[(dipropylamino)methyl]heptane-1-thiol (CID 23362507) is 3-[(dipropylamino)methyl]heptane-1-thiol.
What is the SMILES notation for 3-[(dipropylamino)methyl]heptane-1-thiol?
The canonical SMILES for 3-[(dipropylamino)methyl]heptane-1-thiol is CCCCC(CCS)CN(CCC)CCC.
What is the InChIKey of 3-[(dipropylamino)methyl]heptane-1-thiol?
The InChIKey is SPZLBDCUVZVCIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31NS/c1-4-7-8-14(9-12-16)13-15(10-5-2)11-6-3/h14,16H,4-13H2,1-3H3.
What are the key properties of 3-[(dipropylamino)methyl]heptane-1-thiol?
3-[(dipropylamino)methyl]heptane-1-thiol has a molecular weight of 245.48 g/mol, XLogP of 4.23, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(dipropylamino)methyl]heptane-1-thiol is sourced from PubChem (CID 23362507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).