3-(dimethylamino)-3-(2,4-dimethylphenyl)propane-1-thiol

C13H21NS — CID 116908922

IUPAC3-(dimethylamino)-3-(2,4-dimethylphenyl)propane-1-thiol
SMILESCc1ccc(C(CCS)N(C)C)c(C)c1
InChIInChI=1S/C13H21NS/c1-10-5-6-12(11(2)9-10)13(7-8-15)14(3)4/h5-6,9,13,15H,7-8H2,1-4H3
InChIKeyKCXFSMQSFZEUCZ-UHFFFAOYSA-N
MW223.38 g/mol
LogP3.23
Rot. Bonds4

About 3-(dimethylamino)-3-(2,4-dimethylphenyl)propane-1-thiol

3-(dimethylamino)-3-(2,4-dimethylphenyl)propane-1-thiol (PubChem CID 116908922) has the molecular formula C13H21NS and a molecular weight of 223.38 g/mol. Its IUPAC name is 3-(dimethylamino)-3-(2,4-dimethylphenyl)propane-1-thiol.

Molecular Properties

Compound Name3-(dimethylamino)-3-(2,4-dimethylphenyl)propane-1-thiol
PubChem CID116908922
Molecular FormulaC13H21NS
Molecular Weight223.38 g/mol
Exact Mass223.14
IUPAC Name3-(dimethylamino)-3-(2,4-dimethylphenyl)propane-1-thiol
SMILESCc1ccc(C(CCS)N(C)C)c(C)c1
InChIInChI=1S/C13H21NS/c1-10-5-6-12(11(2)9-10)13(7-8-15)14(3)4/h5-6,9,13,15H,7-8H2,1-4H3
InChIKeyKCXFSMQSFZEUCZ-UHFFFAOYSA-N
XLogP3.23
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.38
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(dimethylamino)-3-(2,3,5,6-tetramethylphenyl)propane-1-thiol
CID 116908941
2-chloro-1-(2,5-dimethylphenyl)-N,N-dimethylethanamine
CID 116907390
3-(2,4-dimethylphenyl)-N,N-dimethylbutan-2-amine
CID 137390997
N-[1-(2,4-dimethylphenyl)ethyl]-N',N'-dimethylethane-1,2-diamine
CID 16776740
2-[2-(dimethylamino)ethylamino]-2-(2,4-dimethylphenyl)acetic acid
CID 54895272
1-[1-(2,4-dimethylphenyl)-2-ethoxyethyl]-1,2,2-trimethylhydrazine
CID 118516876
1-(2,4-dimethylphenyl)-N-methyl-N-(4-methylpentan-2-yl)ethane-1,2-diamine
CID 55000948
1-heptan-4-yl-2,4-dimethylbenzene
CID 142336118
1-(2,4-dimethylphenyl)-N,N,2,2-tetramethylpropane-1,3-diamine
CID 116904924
1-(4-tert-butyl-2-methylphenyl)-N,N-dimethylethane-1,2-diamine
CID 82496475
2-[2-(dimethylamino)ethylamino]-2-(2,4-dimethylphenyl)acetonitrile
CID 54889435
2-[2-(dimethylamino)ethylamino]-1-(2,4-dimethylphenyl)propan-1-ol
CID 82313474

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-3-(2,4-dimethylphenyl)propane-1-thiol?
The IUPAC name of 3-(dimethylamino)-3-(2,4-dimethylphenyl)propane-1-thiol (CID 116908922) is 3-(dimethylamino)-3-(2,4-dimethylphenyl)propane-1-thiol.
What is the SMILES notation for 3-(dimethylamino)-3-(2,4-dimethylphenyl)propane-1-thiol?
The canonical SMILES for 3-(dimethylamino)-3-(2,4-dimethylphenyl)propane-1-thiol is Cc1ccc(C(CCS)N(C)C)c(C)c1.
What is the InChIKey of 3-(dimethylamino)-3-(2,4-dimethylphenyl)propane-1-thiol?
The InChIKey is KCXFSMQSFZEUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NS/c1-10-5-6-12(11(2)9-10)13(7-8-15)14(3)4/h5-6,9,13,15H,7-8H2,1-4H3.
What are the key properties of 3-(dimethylamino)-3-(2,4-dimethylphenyl)propane-1-thiol?
3-(dimethylamino)-3-(2,4-dimethylphenyl)propane-1-thiol has a molecular weight of 223.38 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-3-(2,4-dimethylphenyl)propane-1-thiol is sourced from PubChem (CID 116908922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).