1,1-diamino-3-phenylpropane-1-thiol

C9H14N2S — CID 139890892

IUPAC1,1-diamino-3-phenylpropane-1-thiol
SMILESNC(N)(S)CCc1ccccc1
InChIInChI=1S/C9H14N2S/c10-9(11,12)7-6-8-4-2-1-3-5-8/h1-5,12H,6-7,10-11H2
InChIKeyOCLLVBLKUBXKNH-UHFFFAOYSA-N
MW182.29 g/mol
LogP1.12
Rot. Bonds3

About 1,1-diamino-3-phenylpropane-1-thiol

1,1-diamino-3-phenylpropane-1-thiol (PubChem CID 139890892) has the molecular formula C9H14N2S and a molecular weight of 182.29 g/mol. Its IUPAC name is 1,1-diamino-3-phenylpropane-1-thiol.

Molecular Properties

Compound Name1,1-diamino-3-phenylpropane-1-thiol
PubChem CID139890892
Molecular FormulaC9H14N2S
Molecular Weight182.29 g/mol
Exact Mass182.09
IUPAC Name1,1-diamino-3-phenylpropane-1-thiol
SMILESNC(N)(S)CCc1ccccc1
InChIInChI=1S/C9H14N2S/c10-9(11,12)7-6-8-4-2-1-3-5-8/h1-5,12H,6-7,10-11H2
InChIKeyOCLLVBLKUBXKNH-UHFFFAOYSA-N
XLogP1.12
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 ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-1,4-diphenylbutan-2-ol
CID 67531215
(3,3-dichloro-5-phenylpentyl)benzene
CID 11033683
3,3-dibenzyl-1,5-diphenylpentane-2,2-diamine
CID 140983955
benzene;2-phenylethylbenzene
CID 18982764
3-methyl-1-phenylheptan-3-amine
CID 121493813
3-ethyl-4-methyl-1-phenylpentan-3-amine
CID 60922905
3-methyl-1-phenylhex-4-en-3-amine
CID 174938093
1-(2-phenylethyl)-4-(3,3,3-trifluoropropyl)benzene
CID 12783381
hafnium;2-phenylethylbenzene
CID 173109801
2-(4-methylphenyl)-4-phenylbutan-2-amine
CID 60797705
(2R)-4-methyl-6-phenylhexane-2,4-diamine
CID 70295340
2-(2-phenylethyl)propane-1,2,3-triol
CID 67654093

Frequently Asked Questions

What is the IUPAC name of 1,1-diamino-3-phenylpropane-1-thiol?
The IUPAC name of 1,1-diamino-3-phenylpropane-1-thiol (CID 139890892) is 1,1-diamino-3-phenylpropane-1-thiol.
What is the SMILES notation for 1,1-diamino-3-phenylpropane-1-thiol?
The canonical SMILES for 1,1-diamino-3-phenylpropane-1-thiol is NC(N)(S)CCc1ccccc1.
What is the InChIKey of 1,1-diamino-3-phenylpropane-1-thiol?
The InChIKey is OCLLVBLKUBXKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2S/c10-9(11,12)7-6-8-4-2-1-3-5-8/h1-5,12H,6-7,10-11H2.
What are the key properties of 1,1-diamino-3-phenylpropane-1-thiol?
1,1-diamino-3-phenylpropane-1-thiol has a molecular weight of 182.29 g/mol, XLogP of 1.12, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diamino-3-phenylpropane-1-thiol is sourced from PubChem (CID 139890892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).