[2-[4-(2-methylpropyl)phenyl]ethylamino]methanethiol

C13H21NS — CID 115228211

IUPAC[2-[4-(2-methylpropyl)phenyl]ethylamino]methanethiol
SMILESCC(C)Cc1ccc(CCNCS)cc1
InChIInChI=1S/C13H21NS/c1-11(2)9-13-5-3-12(4-6-13)7-8-14-10-15/h3-6,11,14-15H,7-10H2,1-2H3
InChIKeyJBLCZUJBVVVDRG-UHFFFAOYSA-N
MW223.38 g/mol
LogP2.90
Rot. Bonds6

About [2-[4-(2-methylpropyl)phenyl]ethylamino]methanethiol

[2-[4-(2-methylpropyl)phenyl]ethylamino]methanethiol (PubChem CID 115228211) has the molecular formula C13H21NS and a molecular weight of 223.38 g/mol. Its IUPAC name is [2-[4-(2-methylpropyl)phenyl]ethylamino]methanethiol.

Molecular Properties

Compound Name[2-[4-(2-methylpropyl)phenyl]ethylamino]methanethiol
PubChem CID115228211
Molecular FormulaC13H21NS
Molecular Weight223.38 g/mol
Exact Mass223.14
IUPAC Name[2-[4-(2-methylpropyl)phenyl]ethylamino]methanethiol
SMILESCC(C)Cc1ccc(CCNCS)cc1
InChIInChI=1S/C13H21NS/c1-11(2)9-13-5-3-12(4-6-13)7-8-14-10-15/h3-6,11,14-15H,7-10H2,1-2H3
InChIKeyJBLCZUJBVVVDRG-UHFFFAOYSA-N
XLogP2.90
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.38
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(2-methylpropyl)phenyl]methyl]-2-phenylethanamine
CID 79017859
1-[2-[4-(2-methylpropyl)phenyl]ethylamino]propan-2-one
CID 115234971
[2-(4-methylsulfanylphenyl)ethylamino]methanethiol
CID 115228282
2-[4-(2-methylpropyl)phenyl]ethylcarbamothioic S-acid
CID 115170240
2,2-dimethyl-3-[2-[4-(2-methylpropyl)phenyl]ethylamino]propan-1-ol
CID 115135445
1-[[2-[4-(2-methylpropyl)phenyl]ethylamino]methyl]cyclopropan-1-amine
CID 115256889
1-[4-(2-methylpropyl)phenyl]-N-[[4-(2-methylpropyl)phenyl]methyl]methanamine
CID 101376934
[2-(4-ethylsulfonylphenyl)ethylamino]methanethiol
CID 115228285
1-(2-methylpropyl)-4-(2-phenylethyl)benzene
CID 56625667
[methyl-[2-[4-(2-methylpropyl)phenyl]ethyl]amino]methanethiol
CID 115228378
2-[4-(2-methylpropyl)phenyl]-N-(pyrrolidin-3-ylmethyl)ethanamine
CID 115208978
N-[[4-(2-methylpropyl)phenyl]methyl]propan-1-amine
CID 63888318

Frequently Asked Questions

What is the IUPAC name of [2-[4-(2-methylpropyl)phenyl]ethylamino]methanethiol?
The IUPAC name of [2-[4-(2-methylpropyl)phenyl]ethylamino]methanethiol (CID 115228211) is [2-[4-(2-methylpropyl)phenyl]ethylamino]methanethiol.
What is the SMILES notation for [2-[4-(2-methylpropyl)phenyl]ethylamino]methanethiol?
The canonical SMILES for [2-[4-(2-methylpropyl)phenyl]ethylamino]methanethiol is CC(C)Cc1ccc(CCNCS)cc1.
What is the InChIKey of [2-[4-(2-methylpropyl)phenyl]ethylamino]methanethiol?
The InChIKey is JBLCZUJBVVVDRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NS/c1-11(2)9-13-5-3-12(4-6-13)7-8-14-10-15/h3-6,11,14-15H,7-10H2,1-2H3.
What are the key properties of [2-[4-(2-methylpropyl)phenyl]ethylamino]methanethiol?
[2-[4-(2-methylpropyl)phenyl]ethylamino]methanethiol has a molecular weight of 223.38 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2-methylpropyl)phenyl]ethylamino]methanethiol is sourced from PubChem (CID 115228211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).