2-[(4-propylphenyl)methylamino]ethanethiol

C12H19NS — CID 115223914

IUPAC2-[(4-propylphenyl)methylamino]ethanethiol
SMILESCCCc1ccc(CNCCS)cc1
InChIInChI=1S/C12H19NS/c1-2-3-11-4-6-12(7-5-11)10-13-8-9-14/h4-7,13-14H,2-3,8-10H2,1H3
InChIKeyULSDZWYXEXTKSH-UHFFFAOYSA-N
MW209.36 g/mol
LogP2.66
Rot. Bonds6

About 2-[(4-propylphenyl)methylamino]ethanethiol

2-[(4-propylphenyl)methylamino]ethanethiol (PubChem CID 115223914) has the molecular formula C12H19NS and a molecular weight of 209.36 g/mol. Its IUPAC name is 2-[(4-propylphenyl)methylamino]ethanethiol.

Molecular Properties

Compound Name2-[(4-propylphenyl)methylamino]ethanethiol
PubChem CID115223914
Molecular FormulaC12H19NS
Molecular Weight209.36 g/mol
Exact Mass209.12
IUPAC Name2-[(4-propylphenyl)methylamino]ethanethiol
SMILESCCCc1ccc(CNCCS)cc1
InChIInChI=1S/C12H19NS/c1-2-3-11-4-6-12(7-5-11)10-13-8-9-14/h4-7,13-14H,2-3,8-10H2,1H3
InChIKeyULSDZWYXEXTKSH-UHFFFAOYSA-N
XLogP2.66
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.36
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[(4-propylphenyl)methyl]propan-1-amine
CID 60657533
2-[(4-methylphenyl)methylamino]ethanethiol
CID 14306202
N-benzyl-2-(4-propylphenyl)ethanamine
CID 68807440
3-[(4-propylphenyl)methylamino]propan-1-ol
CID 94681283
2-(4-propylanilino)ethanethiol
CID 115223632
2-[(4-fluorophenyl)methylamino]ethanethiol
CID 83960596
N-[[4-(4-propylphenyl)phenyl]methyl]ethanamine
CID 63424945
2-[(4-methoxyphenyl)methylamino]ethanethiol
CID 14306201
3-methyl-1-N-[(4-propylphenyl)methyl]butane-1,3-diamine
CID 115200583
4-methyl-1-N-[(4-propylphenyl)methyl]pentane-1,4-diamine
CID 115205314
N-methyl-1-(4-propylphenyl)methanamine
CID 20666221
ethane;N-methyl-1-(4-propylphenyl)methanamine
CID 176699852

Frequently Asked Questions

What is the IUPAC name of 2-[(4-propylphenyl)methylamino]ethanethiol?
The IUPAC name of 2-[(4-propylphenyl)methylamino]ethanethiol (CID 115223914) is 2-[(4-propylphenyl)methylamino]ethanethiol.
What is the SMILES notation for 2-[(4-propylphenyl)methylamino]ethanethiol?
The canonical SMILES for 2-[(4-propylphenyl)methylamino]ethanethiol is CCCc1ccc(CNCCS)cc1.
What is the InChIKey of 2-[(4-propylphenyl)methylamino]ethanethiol?
The InChIKey is ULSDZWYXEXTKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NS/c1-2-3-11-4-6-12(7-5-11)10-13-8-9-14/h4-7,13-14H,2-3,8-10H2,1H3.
What are the key properties of 2-[(4-propylphenyl)methylamino]ethanethiol?
2-[(4-propylphenyl)methylamino]ethanethiol has a molecular weight of 209.36 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-propylphenyl)methylamino]ethanethiol is sourced from PubChem (CID 115223914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).