3-(dimethylamino)-3-(2,3,5,6-tetramethylphenyl)propane-1-thiol

C15H25NS — CID 116908941

IUPAC3-(dimethylamino)-3-(2,3,5,6-tetramethylphenyl)propane-1-thiol
SMILESCc1cc(C)c(C)c(C(CCS)N(C)C)c1C
InChIInChI=1S/C15H25NS/c1-10-9-11(2)13(4)15(12(10)3)14(7-8-17)16(5)6/h9,14,17H,7-8H2,1-6H3
InChIKeyZZRJGFFWOKTAEB-UHFFFAOYSA-N
MW251.44 g/mol
LogP3.84
Rot. Bonds4

About 3-(dimethylamino)-3-(2,3,5,6-tetramethylphenyl)propane-1-thiol

3-(dimethylamino)-3-(2,3,5,6-tetramethylphenyl)propane-1-thiol (PubChem CID 116908941) has the molecular formula C15H25NS and a molecular weight of 251.44 g/mol. Its IUPAC name is 3-(dimethylamino)-3-(2,3,5,6-tetramethylphenyl)propane-1-thiol.

Molecular Properties

Compound Name3-(dimethylamino)-3-(2,3,5,6-tetramethylphenyl)propane-1-thiol
PubChem CID116908941
Molecular FormulaC15H25NS
Molecular Weight251.44 g/mol
Exact Mass251.17
IUPAC Name3-(dimethylamino)-3-(2,3,5,6-tetramethylphenyl)propane-1-thiol
SMILESCc1cc(C)c(C)c(C(CCS)N(C)C)c1C
InChIInChI=1S/C15H25NS/c1-10-9-11(2)13(4)15(12(10)3)14(7-8-17)16(5)6/h9,14,17H,7-8H2,1-6H3
InChIKeyZZRJGFFWOKTAEB-UHFFFAOYSA-N
XLogP3.84
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.44
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(dimethylamino)-3-(2,3,5,6-tetramethylphenyl)propane-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

Related Compounds

4-(dimethylamino)-4-(2,3,5,6-tetramethylphenyl)butan-1-ol
CID 116907780
N,N-dimethyl-1-(2,3,5,6-tetramethylphenyl)ethane-1,2-diamine
CID 82286430
1-N,1-N,3-trimethyl-1-(2,3,5,6-tetramethylphenyl)butane-1,3-diamine
CID 116905046
4-(dimethylamino)-4-(2,3,5,6-tetramethylphenyl)butan-2-one
CID 116910513
3-(dimethylamino)-3-(2,4-dimethylphenyl)propane-1-thiol
CID 116908922
1-(2-methoxy-3,4,6-trimethylphenyl)-N,N-dimethylpropane-1,3-diamine
CID 116904598
1-hydrazinyl-N,N-dimethyl-1-(2,3,5,6-tetramethylphenyl)methanamine
CID 116914873
4-(dimethylamino)-4-(2-methoxy-3,4,6-trimethylphenyl)butanenitrile
CID 116910149
1-N,1-N-dimethyl-1-(2,4,6-trimethylphenyl)pentane-1,4-diamine
CID 116905573
methane;1,2,3,5-tetramethylbenzene;N,N,3-trimethylbutan-1-amine
CID 142255849
3-(3-bromo-4-methoxyphenyl)-3-(dimethylamino)propane-1-thiol
CID 116908934
3-chloro-1-(2,3,5,6-tetramethylphenyl)propan-1-amine
CID 116937694

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-3-(2,3,5,6-tetramethylphenyl)propane-1-thiol?
The IUPAC name of 3-(dimethylamino)-3-(2,3,5,6-tetramethylphenyl)propane-1-thiol (CID 116908941) is 3-(dimethylamino)-3-(2,3,5,6-tetramethylphenyl)propane-1-thiol.
What is the SMILES notation for 3-(dimethylamino)-3-(2,3,5,6-tetramethylphenyl)propane-1-thiol?
The canonical SMILES for 3-(dimethylamino)-3-(2,3,5,6-tetramethylphenyl)propane-1-thiol is Cc1cc(C)c(C)c(C(CCS)N(C)C)c1C.
What is the InChIKey of 3-(dimethylamino)-3-(2,3,5,6-tetramethylphenyl)propane-1-thiol?
The InChIKey is ZZRJGFFWOKTAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NS/c1-10-9-11(2)13(4)15(12(10)3)14(7-8-17)16(5)6/h9,14,17H,7-8H2,1-6H3.
What are the key properties of 3-(dimethylamino)-3-(2,3,5,6-tetramethylphenyl)propane-1-thiol?
3-(dimethylamino)-3-(2,3,5,6-tetramethylphenyl)propane-1-thiol has a molecular weight of 251.44 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-3-(2,3,5,6-tetramethylphenyl)propane-1-thiol is sourced from PubChem (CID 116908941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).