3-(4-tert-butyl-2-methylanilino)propane-1-thiol

C14H23NS — CID 115224636

IUPAC3-(4-tert-butyl-2-methylanilino)propane-1-thiol
SMILESCc1cc(C(C)(C)C)ccc1NCCCS
InChIInChI=1S/C14H23NS/c1-11-10-12(14(2,3)4)6-7-13(11)15-8-5-9-16/h6-7,10,15-16H,5,8-9H2,1-4H3
InChIKeyWEYDHRIGPLRSGN-UHFFFAOYSA-N
MW237.41 g/mol
LogP4.02
Rot. Bonds4

About 3-(4-tert-butyl-2-methylanilino)propane-1-thiol

3-(4-tert-butyl-2-methylanilino)propane-1-thiol (PubChem CID 115224636) has the molecular formula C14H23NS and a molecular weight of 237.41 g/mol. Its IUPAC name is 3-(4-tert-butyl-2-methylanilino)propane-1-thiol.

Molecular Properties

Compound Name3-(4-tert-butyl-2-methylanilino)propane-1-thiol
PubChem CID115224636
Molecular FormulaC14H23NS
Molecular Weight237.41 g/mol
Exact Mass237.16
IUPAC Name3-(4-tert-butyl-2-methylanilino)propane-1-thiol
SMILESCc1cc(C(C)(C)C)ccc1NCCCS
InChIInChI=1S/C14H23NS/c1-11-10-12(14(2,3)4)6-7-13(11)15-8-5-9-16/h6-7,10,15-16H,5,8-9H2,1-4H3
InChIKeyWEYDHRIGPLRSGN-UHFFFAOYSA-N
XLogP4.02
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.41
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(5-tert-butyl-2-methoxyanilino)propane-1-thiol
CID 115224564
N-(bromomethyl)-4-tert-butyl-2-methylaniline
CID 115261604
4-(5-tert-butyl-2-methylphenyl)butane-1-thiol
CID 94686954
4-(5-tert-butyl-2-methylanilino)butan-1-ol
CID 115217347
3-[(6-methyl-1,3-benzodioxol-5-yl)amino]propane-1-thiol
CID 115224661
1-N-(4-tert-butyl-2-methylphenyl)propane-1,2-diamine
CID 115196315
2-(5-tert-butyl-2-methylanilino)ethanol
CID 82492429
5-(5-tert-butyl-2-methylanilino)pentanoic acid
CID 115218859
2-[2-(5-tert-butyl-2-methylphenyl)ethylamino]ethanethiol
CID 115224198
2-(4-tert-butyl-2-methylanilino)-2-methylpropan-1-ol
CID 115133167
3-N-(4-tert-butyl-2-methylphenyl)-3-methylbutane-1,3-diamine
CID 115134478
3-(4-methoxy-2,3,5-trimethylanilino)propane-1-thiol
CID 115224602

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butyl-2-methylanilino)propane-1-thiol?
The IUPAC name of 3-(4-tert-butyl-2-methylanilino)propane-1-thiol (CID 115224636) is 3-(4-tert-butyl-2-methylanilino)propane-1-thiol.
What is the SMILES notation for 3-(4-tert-butyl-2-methylanilino)propane-1-thiol?
The canonical SMILES for 3-(4-tert-butyl-2-methylanilino)propane-1-thiol is Cc1cc(C(C)(C)C)ccc1NCCCS.
What is the InChIKey of 3-(4-tert-butyl-2-methylanilino)propane-1-thiol?
The InChIKey is WEYDHRIGPLRSGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NS/c1-11-10-12(14(2,3)4)6-7-13(11)15-8-5-9-16/h6-7,10,15-16H,5,8-9H2,1-4H3.
What are the key properties of 3-(4-tert-butyl-2-methylanilino)propane-1-thiol?
3-(4-tert-butyl-2-methylanilino)propane-1-thiol has a molecular weight of 237.41 g/mol, XLogP of 4.02, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butyl-2-methylanilino)propane-1-thiol is sourced from PubChem (CID 115224636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).