3-(4-propan-2-ylsulfanylanilino)propane-1-thiol

C12H19NS2 — CID 115224630

IUPAC3-(4-propan-2-ylsulfanylanilino)propane-1-thiol
SMILESCC(C)Sc1ccc(NCCCS)cc1
InChIInChI=1S/C12H19NS2/c1-10(2)15-12-6-4-11(5-7-12)13-8-3-9-14/h4-7,10,13-14H,3,8-9H2,1-2H3
InChIKeyOOYWHTKMTVVPGS-UHFFFAOYSA-N
MW241.43 g/mol
LogP3.92
Rot. Bonds6

About 3-(4-propan-2-ylsulfanylanilino)propane-1-thiol

3-(4-propan-2-ylsulfanylanilino)propane-1-thiol (PubChem CID 115224630) has the molecular formula C12H19NS2 and a molecular weight of 241.43 g/mol. Its IUPAC name is 3-(4-propan-2-ylsulfanylanilino)propane-1-thiol.

Molecular Properties

Compound Name3-(4-propan-2-ylsulfanylanilino)propane-1-thiol
PubChem CID115224630
Molecular FormulaC12H19NS2
Molecular Weight241.43 g/mol
Exact Mass241.10
IUPAC Name3-(4-propan-2-ylsulfanylanilino)propane-1-thiol
SMILESCC(C)Sc1ccc(NCCCS)cc1
InChIInChI=1S/C12H19NS2/c1-10(2)15-12-6-4-11(5-7-12)13-8-3-9-14/h4-7,10,13-14H,3,8-9H2,1-2H3
InChIKeyOOYWHTKMTVVPGS-UHFFFAOYSA-N
XLogP3.92
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.43
LogP ≤ 53.92
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

2-(4-propan-2-ylsulfanylanilino)ethanol
CID 96671487
5-(4-propan-2-ylsulfanylanilino)pentanoic acid
CID 115218894
N-methyl-N'-(4-propan-2-ylsulfanylphenyl)methanediamine
CID 115226560
2-(4-propan-2-ylsulfanylanilino)acetic acid
CID 82494664
3-[4-[2-(methylamino)propyl]anilino]propane-1-thiol
CID 19370979
(E)-4-(4-propan-2-ylsulfanylanilino)but-2-enoic acid
CID 115236909
N',N'-dimethyl-N-(4-methylsulfanylphenyl)propane-1,3-diamine
CID 114525043
2-fluoro-2-(4-propan-2-ylsulfanylphenyl)ethanamine
CID 105425831
(4-propan-2-ylsulfanylphenyl)carbamic acid
CID 115170656
2-(4-methylanilino)ethanethiol
CID 13460852
N-(3-propan-2-ylsulfanylpropyl)aniline
CID 62579295
3-amino-2,2-dimethyl-N-(4-propan-2-ylsulfanylphenyl)propanamide
CID 115154519

Frequently Asked Questions

What is the IUPAC name of 3-(4-propan-2-ylsulfanylanilino)propane-1-thiol?
The IUPAC name of 3-(4-propan-2-ylsulfanylanilino)propane-1-thiol (CID 115224630) is 3-(4-propan-2-ylsulfanylanilino)propane-1-thiol.
What is the SMILES notation for 3-(4-propan-2-ylsulfanylanilino)propane-1-thiol?
The canonical SMILES for 3-(4-propan-2-ylsulfanylanilino)propane-1-thiol is CC(C)Sc1ccc(NCCCS)cc1.
What is the InChIKey of 3-(4-propan-2-ylsulfanylanilino)propane-1-thiol?
The InChIKey is OOYWHTKMTVVPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NS2/c1-10(2)15-12-6-4-11(5-7-12)13-8-3-9-14/h4-7,10,13-14H,3,8-9H2,1-2H3.
What are the key properties of 3-(4-propan-2-ylsulfanylanilino)propane-1-thiol?
3-(4-propan-2-ylsulfanylanilino)propane-1-thiol has a molecular weight of 241.43 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-propan-2-ylsulfanylanilino)propane-1-thiol is sourced from PubChem (CID 115224630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).