[[2-methyl-2-(2,3,4-trimethylphenyl)propyl]amino]methanethiol

C14H23NS — CID 115228629

IUPAC[[2-methyl-2-(2,3,4-trimethylphenyl)propyl]amino]methanethiol
SMILESCc1ccc(C(C)(C)CNCS)c(C)c1C
InChIInChI=1S/C14H23NS/c1-10-6-7-13(12(3)11(10)2)14(4,5)8-15-9-16/h6-7,15-16H,8-9H2,1-5H3
InChIKeyOLICOLGLKRZMGU-UHFFFAOYSA-N
MW237.41 g/mol
LogP3.37
Rot. Bonds4

About [[2-methyl-2-(2,3,4-trimethylphenyl)propyl]amino]methanethiol

[[2-methyl-2-(2,3,4-trimethylphenyl)propyl]amino]methanethiol (PubChem CID 115228629) has the molecular formula C14H23NS and a molecular weight of 237.41 g/mol. Its IUPAC name is [[2-methyl-2-(2,3,4-trimethylphenyl)propyl]amino]methanethiol.

Molecular Properties

Compound Name[[2-methyl-2-(2,3,4-trimethylphenyl)propyl]amino]methanethiol
PubChem CID115228629
Molecular FormulaC14H23NS
Molecular Weight237.41 g/mol
Exact Mass237.16
IUPAC Name[[2-methyl-2-(2,3,4-trimethylphenyl)propyl]amino]methanethiol
SMILESCc1ccc(C(C)(C)CNCS)c(C)c1C
InChIInChI=1S/C14H23NS/c1-10-6-7-13(12(3)11(10)2)14(4,5)8-15-9-16/h6-7,15-16H,8-9H2,1-5H3
InChIKeyOLICOLGLKRZMGU-UHFFFAOYSA-N
XLogP3.37
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.41
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

N-(2-chloroethyl)-2-methyl-2-(2,3,4-trimethylphenyl)propan-1-amine
CID 115215348
3-N-[2-methyl-2-(2,3,4-trimethylphenyl)propyl]propane-1,2,3-triamine
CID 115120224
3-methyl-3-(2,3,4-trimethylphenyl)butan-1-amine
CID 116962225
1-tert-butyl-2,3,4-trimethylbenzene
CID 19367867
[[2-(2-methoxy-3,5-dimethylphenyl)-2-methylpropyl]amino]methanethiol
CID 115228572
[(2,3,4-trimethylphenyl)methylamino]methanethiol
CID 115228002
N'-[2-(2,5-dimethylphenyl)-2-methylpropyl]-N-methylmethanediamine
CID 115227446
2-chloro-N-[2-(2,3,4-trimethylphenyl)propan-2-yl]acetamide
CID 116829580
N-(hydrazinylmethyl)-2-(4-methoxy-2,3-dimethylphenyl)-2-methylpropan-1-amine
CID 115261451
N-(bromomethyl)-2-(2,5-dimethylphenyl)-2-methylpropan-1-amine
CID 115262506
N-(bromomethyl)-2-methyl-2-(2-methylphenyl)propan-1-amine
CID 115262622
N-(3-chloropropyl)-2-methyl-2-(2-methylphenyl)propan-1-amine
CID 115216039

Frequently Asked Questions

What is the IUPAC name of [[2-methyl-2-(2,3,4-trimethylphenyl)propyl]amino]methanethiol?
The IUPAC name of [[2-methyl-2-(2,3,4-trimethylphenyl)propyl]amino]methanethiol (CID 115228629) is [[2-methyl-2-(2,3,4-trimethylphenyl)propyl]amino]methanethiol.
What is the SMILES notation for [[2-methyl-2-(2,3,4-trimethylphenyl)propyl]amino]methanethiol?
The canonical SMILES for [[2-methyl-2-(2,3,4-trimethylphenyl)propyl]amino]methanethiol is Cc1ccc(C(C)(C)CNCS)c(C)c1C.
What is the InChIKey of [[2-methyl-2-(2,3,4-trimethylphenyl)propyl]amino]methanethiol?
The InChIKey is OLICOLGLKRZMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NS/c1-10-6-7-13(12(3)11(10)2)14(4,5)8-15-9-16/h6-7,15-16H,8-9H2,1-5H3.
What are the key properties of [[2-methyl-2-(2,3,4-trimethylphenyl)propyl]amino]methanethiol?
[[2-methyl-2-(2,3,4-trimethylphenyl)propyl]amino]methanethiol has a molecular weight of 237.41 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-methyl-2-(2,3,4-trimethylphenyl)propyl]amino]methanethiol is sourced from PubChem (CID 115228629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).