1-[butyl(2-methylpentan-3-yl)amino]propane-2-thiol

C13H29NS — CID 174245444

IUPAC1-[butyl(2-methylpentan-3-yl)amino]propane-2-thiol
SMILESCCCCN(CC(C)S)C(CC)C(C)C
InChIInChI=1S/C13H29NS/c1-6-8-9-14(10-12(5)15)13(7-2)11(3)4/h11-13,15H,6-10H2,1-5H3
InChIKeySUBFLECOUHGUHX-UHFFFAOYSA-N
MW231.45 g/mol
LogP3.84
Rot. Bonds8

About 1-[butyl(2-methylpentan-3-yl)amino]propane-2-thiol

1-[butyl(2-methylpentan-3-yl)amino]propane-2-thiol (PubChem CID 174245444) has the molecular formula C13H29NS and a molecular weight of 231.45 g/mol. Its IUPAC name is 1-[butyl(2-methylpentan-3-yl)amino]propane-2-thiol.

Molecular Properties

Compound Name1-[butyl(2-methylpentan-3-yl)amino]propane-2-thiol
PubChem CID174245444
Molecular FormulaC13H29NS
Molecular Weight231.45 g/mol
Exact Mass231.20
IUPAC Name1-[butyl(2-methylpentan-3-yl)amino]propane-2-thiol
SMILESCCCCN(CC(C)S)C(CC)C(C)C
InChIInChI=1S/C13H29NS/c1-6-8-9-14(10-12(5)15)13(7-2)11(3)4/h11-13,15H,6-10H2,1-5H3
InChIKeySUBFLECOUHGUHX-UHFFFAOYSA-N
XLogP3.84
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.45
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[butyl(2-methylpentan-3-yl)amino]propane-2-thiol with MolForge

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

Launch Full Analysis

Related Compounds

N-butyl-N-propan-2-ylbutan-1-amine;hydrochloride
CID 173040344
N-butyl-N-propan-2-ylbutan-1-amine;ethane
CID 143004745
(3S)-2-[butyl(2,2-dihydroxyethyl)amino]butane-1,3-diol
CID 130199633
(2S)-N,N-dibutylhexan-2-amine
CID 124633708
1-N',1-N'-dibutylethane-1,1-diamine
CID 22600656
N-ethyl-N-(1-propan-2-ylsilylpropyl)butan-1-amine
CID 173065081
N,N-dibutylpentan-2-amine;hydrate
CID 172857272
N-butyl-N-[3-[1-(dibutylamino)propyl-dimethylsilyl]propyl]butan-1-amine
CID 175084814
N-butyl-N-(2-methylpropyl)thiohydroxylamine
CID 155330596
N-butan-2-yl-N-butyl-2-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 62411413
1-[2-(dibutylamino)ethoxy]ethanethiol
CID 142712931
1-N,2-N,2-N-triethyl-1-N-octadecylpropane-1,2-diamine
CID 158757801

Frequently Asked Questions

What is the IUPAC name of 1-[butyl(2-methylpentan-3-yl)amino]propane-2-thiol?
The IUPAC name of 1-[butyl(2-methylpentan-3-yl)amino]propane-2-thiol (CID 174245444) is 1-[butyl(2-methylpentan-3-yl)amino]propane-2-thiol.
What is the SMILES notation for 1-[butyl(2-methylpentan-3-yl)amino]propane-2-thiol?
The canonical SMILES for 1-[butyl(2-methylpentan-3-yl)amino]propane-2-thiol is CCCCN(CC(C)S)C(CC)C(C)C.
What is the InChIKey of 1-[butyl(2-methylpentan-3-yl)amino]propane-2-thiol?
The InChIKey is SUBFLECOUHGUHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29NS/c1-6-8-9-14(10-12(5)15)13(7-2)11(3)4/h11-13,15H,6-10H2,1-5H3.
What are the key properties of 1-[butyl(2-methylpentan-3-yl)amino]propane-2-thiol?
1-[butyl(2-methylpentan-3-yl)amino]propane-2-thiol has a molecular weight of 231.45 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[butyl(2-methylpentan-3-yl)amino]propane-2-thiol is sourced from PubChem (CID 174245444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).