(2R)-2-amino-3-[4-(3-methylphenyl)anilino]propane-1-thiol

C16H20N2S — CID 10730919

IUPAC(2R)-2-amino-3-[4-(3-methylphenyl)anilino]propane-1-thiol
SMILESCc1cccc(-c2ccc(NC[C@@H](N)CS)cc2)c1
InChIInChI=1S/C16H20N2S/c1-12-3-2-4-14(9-12)13-5-7-16(8-6-13)18-10-15(17)11-19/h2-9,15,18-19H,10-11,17H2,1H3/t15-/m1/s1
InChIKeyNLKGJZMAJPDFMS-OAHLLOKOSA-N
MW272.42 g/mol
LogP3.33
Rot. Bonds5

About (2R)-2-amino-3-[4-(3-methylphenyl)anilino]propane-1-thiol

(2R)-2-amino-3-[4-(3-methylphenyl)anilino]propane-1-thiol (PubChem CID 10730919) has the molecular formula C16H20N2S and a molecular weight of 272.42 g/mol. Its IUPAC name is (2R)-2-amino-3-[4-(3-methylphenyl)anilino]propane-1-thiol.

Molecular Properties

Compound Name(2R)-2-amino-3-[4-(3-methylphenyl)anilino]propane-1-thiol
PubChem CID10730919
Molecular FormulaC16H20N2S
Molecular Weight272.42 g/mol
Exact Mass272.13
IUPAC Name(2R)-2-amino-3-[4-(3-methylphenyl)anilino]propane-1-thiol
SMILESCc1cccc(-c2ccc(NC[C@@H](N)CS)cc2)c1
InChIInChI=1S/C16H20N2S/c1-12-3-2-4-14(9-12)13-5-7-16(8-6-13)18-10-15(17)11-19/h2-9,15,18-19H,10-11,17H2,1H3/t15-/m1/s1
InChIKeyNLKGJZMAJPDFMS-OAHLLOKOSA-N
XLogP3.33
TPSA38.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.42
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N'-Di-o-tolylethylenediamine
CID 66759
4,4'-Methylenebis(N-methylaniline)
CID 15735
4-Methyl-N1-(3-phenylpropyl)benzene-1,2-diamine
CID 16760588
N-(Alpha-allylbenzyl)aniline
CID 478545
N,N'-Ethylenedi-m-toluidine
CID 81493
2-(N-benzylanilino)ethyl-dimethylazanium chloride
CID 16288
(1-Phenyl-ethyl)-P-tolyl-amine
CID 263002
N,N-dimethyl-4-{[(4-methylphenyl)amino]methyl}aniline
CID 292407
Benzenamine, 4,4'-methylenebis[N-(1-methylpropyl)-
CID 110640
N',N'-diethyl-N-(4-phenylphenyl)propane-1,3-diamine
CID 458749
N-cyclohexyl-4-(diethylamino)benzenecarbothioamide
CID 1263105
N-benzyl-4-(diethylamino)benzenecarbothioamide
CID 1519978

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[4-(3-methylphenyl)anilino]propane-1-thiol?
The IUPAC name of (2R)-2-amino-3-[4-(3-methylphenyl)anilino]propane-1-thiol (CID 10730919) is (2R)-2-amino-3-[4-(3-methylphenyl)anilino]propane-1-thiol.
What is the SMILES notation for (2R)-2-amino-3-[4-(3-methylphenyl)anilino]propane-1-thiol?
The canonical SMILES for (2R)-2-amino-3-[4-(3-methylphenyl)anilino]propane-1-thiol is Cc1cccc(-c2ccc(NC[C@@H](N)CS)cc2)c1.
What is the InChIKey of (2R)-2-amino-3-[4-(3-methylphenyl)anilino]propane-1-thiol?
The InChIKey is NLKGJZMAJPDFMS-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H20N2S/c1-12-3-2-4-14(9-12)13-5-7-16(8-6-13)18-10-15(17)11-19/h2-9,15,18-19H,10-11,17H2,1H3/t15-/m1/s1.
What are the key properties of (2R)-2-amino-3-[4-(3-methylphenyl)anilino]propane-1-thiol?
(2R)-2-amino-3-[4-(3-methylphenyl)anilino]propane-1-thiol has a molecular weight of 272.42 g/mol, XLogP of 3.33, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[4-(3-methylphenyl)anilino]propane-1-thiol is sourced from PubChem (CID 10730919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).