3-(5-tert-butyl-2-methoxyanilino)propane-1-thiol

C14H23NOS — CID 115224564

IUPAC3-(5-tert-butyl-2-methoxyanilino)propane-1-thiol
SMILESCOc1ccc(C(C)(C)C)cc1NCCCS
InChIInChI=1S/C14H23NOS/c1-14(2,3)11-6-7-13(16-4)12(10-11)15-8-5-9-17/h6-7,10,15,17H,5,8-9H2,1-4H3
InChIKeyBHQYISQLBMJVBB-UHFFFAOYSA-N
MW253.41 g/mol
LogP3.72
Rot. Bonds5

About 3-(5-tert-butyl-2-methoxyanilino)propane-1-thiol

3-(5-tert-butyl-2-methoxyanilino)propane-1-thiol (PubChem CID 115224564) has the molecular formula C14H23NOS and a molecular weight of 253.41 g/mol. Its IUPAC name is 3-(5-tert-butyl-2-methoxyanilino)propane-1-thiol.

Molecular Properties

Compound Name3-(5-tert-butyl-2-methoxyanilino)propane-1-thiol
PubChem CID115224564
Molecular FormulaC14H23NOS
Molecular Weight253.41 g/mol
Exact Mass253.15
IUPAC Name3-(5-tert-butyl-2-methoxyanilino)propane-1-thiol
SMILESCOc1ccc(C(C)(C)C)cc1NCCCS
InChIInChI=1S/C14H23NOS/c1-14(2,3)11-6-7-13(16-4)12(10-11)15-8-5-9-17/h6-7,10,15,17H,5,8-9H2,1-4H3
InChIKeyBHQYISQLBMJVBB-UHFFFAOYSA-N
XLogP3.72
TPSA21.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

N'-(5-tert-butyl-2-methoxyphenyl)butane-1,4-diamine
CID 115200968
N'-(5-tert-butyl-2-methoxyphenyl)ethane-1,2-diamine
CID 96672535
3-(4-tert-butyl-2-methylanilino)propane-1-thiol
CID 115224636
N'-(5-tert-butyl-2-methoxyphenyl)-N-cyclopropylethane-1,2-diamine
CID 115206704
1-N-(5-tert-butyl-2-methoxyphenyl)propane-1,2-diamine
CID 115196249
3-(3,4,5-trimethoxyanilino)propane-1-thiol
CID 115224657
2-(5-ethyl-2-methoxyanilino)ethanethiol
CID 115223657
(5-tert-butyl-2-methoxyphenyl)methanethiol
CID 83533648
N-[(5-bromothiophen-3-yl)methyl]-5-tert-butyl-2-methoxyaniline
CID 43681233
N-(5-tert-butyl-2-methoxyphenyl)ethanesulfonamide
CID 6470554
5-tert-butyl-N-(furan-3-ylmethyl)-2-methoxyaniline
CID 55162228
3-[(3-tert-butyl-4-methoxyphenyl)methylamino]propane-1-thiol
CID 115224842

Frequently Asked Questions

What is the IUPAC name of 3-(5-tert-butyl-2-methoxyanilino)propane-1-thiol?
The IUPAC name of 3-(5-tert-butyl-2-methoxyanilino)propane-1-thiol (CID 115224564) is 3-(5-tert-butyl-2-methoxyanilino)propane-1-thiol.
What is the SMILES notation for 3-(5-tert-butyl-2-methoxyanilino)propane-1-thiol?
The canonical SMILES for 3-(5-tert-butyl-2-methoxyanilino)propane-1-thiol is COc1ccc(C(C)(C)C)cc1NCCCS.
What is the InChIKey of 3-(5-tert-butyl-2-methoxyanilino)propane-1-thiol?
The InChIKey is BHQYISQLBMJVBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NOS/c1-14(2,3)11-6-7-13(16-4)12(10-11)15-8-5-9-17/h6-7,10,15,17H,5,8-9H2,1-4H3.
What are the key properties of 3-(5-tert-butyl-2-methoxyanilino)propane-1-thiol?
3-(5-tert-butyl-2-methoxyanilino)propane-1-thiol has a molecular weight of 253.41 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-tert-butyl-2-methoxyanilino)propane-1-thiol is sourced from PubChem (CID 115224564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).