3-(2,4-diaminophenyl)propane-1-thiol

C9H14N2S — CID 57273820

IUPAC3-(2,4-diaminophenyl)propane-1-thiol
SMILESNc1ccc(CCCS)c(N)c1
InChIInChI=1S/C9H14N2S/c10-8-4-3-7(2-1-5-12)9(11)6-8/h3-4,6,12H,1-2,5,10-11H2
InChIKeyDWFNUUUZHIEYII-UHFFFAOYSA-N
MW182.29 g/mol
LogP1.71
Rot. Bonds3

About 3-(2,4-diaminophenyl)propane-1-thiol

3-(2,4-diaminophenyl)propane-1-thiol (PubChem CID 57273820) has the molecular formula C9H14N2S and a molecular weight of 182.29 g/mol. Its IUPAC name is 3-(2,4-diaminophenyl)propane-1-thiol.

Molecular Properties

Compound Name3-(2,4-diaminophenyl)propane-1-thiol
PubChem CID57273820
Molecular FormulaC9H14N2S
Molecular Weight182.29 g/mol
Exact Mass182.09
IUPAC Name3-(2,4-diaminophenyl)propane-1-thiol
SMILESNc1ccc(CCCS)c(N)c1
InChIInChI=1S/C9H14N2S/c10-8-4-3-7(2-1-5-12)9(11)6-8/h3-4,6,12H,1-2,5,10-11H2
InChIKeyDWFNUUUZHIEYII-UHFFFAOYSA-N
XLogP1.71
TPSA52.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.29
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,4-Diaminotoluene
CID 7261
2,6-Diaminotoluene
CID 13205
1,3-Benzenediamine, 2-methyl-, hydrochloride (1:2)
CID 27324
1,3-Benzenediamine, ar-ethyl-ar-methyl-
CID 19869829
1,3-Benzenediamine, 4-methyl-, hydrochloride (1:2)
CID 71557
2-(4-Aminobenzyl)aniline
CID 14580
p-Aminobenzothiamide
CID 2756559
2-Aminobenzenecarbothioamide
CID 1550990
2,4,6-Triaminotoluene
CID 66605
N-(5-amino-2-methylphenyl)methanesulfonamide
CID 2774210
3,5-Diamino-4''-amino-trans-stilbene
CID 49798900
4-Isopropyl-m-phenylenediamine
CID 84275

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-diaminophenyl)propane-1-thiol?
The IUPAC name of 3-(2,4-diaminophenyl)propane-1-thiol (CID 57273820) is 3-(2,4-diaminophenyl)propane-1-thiol.
What is the SMILES notation for 3-(2,4-diaminophenyl)propane-1-thiol?
The canonical SMILES for 3-(2,4-diaminophenyl)propane-1-thiol is Nc1ccc(CCCS)c(N)c1.
What is the InChIKey of 3-(2,4-diaminophenyl)propane-1-thiol?
The InChIKey is DWFNUUUZHIEYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2S/c10-8-4-3-7(2-1-5-12)9(11)6-8/h3-4,6,12H,1-2,5,10-11H2.
What are the key properties of 3-(2,4-diaminophenyl)propane-1-thiol?
3-(2,4-diaminophenyl)propane-1-thiol has a molecular weight of 182.29 g/mol, XLogP of 1.71, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-diaminophenyl)propane-1-thiol is sourced from PubChem (CID 57273820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).