[(2,3,4-trimethylphenyl)methylamino]methanethiol

C11H17NS — CID 115228002

IUPAC[(2,3,4-trimethylphenyl)methylamino]methanethiol
SMILESCc1ccc(CNCS)c(C)c1C
InChIInChI=1S/C11H17NS/c1-8-4-5-11(6-12-7-13)10(3)9(8)2/h4-5,12-13H,6-7H2,1-3H3
InChIKeySYPYNFMIGHIREF-UHFFFAOYSA-N
MW195.33 g/mol
LogP2.59
Rot. Bonds3

About [(2,3,4-trimethylphenyl)methylamino]methanethiol

[(2,3,4-trimethylphenyl)methylamino]methanethiol (PubChem CID 115228002) has the molecular formula C11H17NS and a molecular weight of 195.33 g/mol. Its IUPAC name is [(2,3,4-trimethylphenyl)methylamino]methanethiol.

Molecular Properties

Compound Name[(2,3,4-trimethylphenyl)methylamino]methanethiol
PubChem CID115228002
Molecular FormulaC11H17NS
Molecular Weight195.33 g/mol
Exact Mass195.11
IUPAC Name[(2,3,4-trimethylphenyl)methylamino]methanethiol
SMILESCc1ccc(CNCS)c(C)c1C
InChIInChI=1S/C11H17NS/c1-8-4-5-11(6-12-7-13)10(3)9(8)2/h4-5,12-13H,6-7H2,1-3H3
InChIKeySYPYNFMIGHIREF-UHFFFAOYSA-N
XLogP2.59
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.33
LogP ≤ 52.59
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'}

Analyze [(2,3,4-trimethylphenyl)methylamino]methanethiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-[(2,3,4-trimethylphenyl)methyl]methanediamine
CID 115225803
2-propan-2-yl-N'-[(2,3,4-trimethylphenyl)methyl]propane-1,3-diamine
CID 115252515
methyl 2-[(2,3,4-trimethylphenyl)methylamino]acetate
CID 115232918
1-amino-3-[(2,3,4-trimethylphenyl)methylamino]propan-2-ol
CID 115121441
2,2-dimethyl-N-[(2,3,4-trimethylphenyl)methyl]butane-1,4-diamine
CID 115204464
5-[(2,3,4-trimethylphenyl)methylamino]pentan-2-one
CID 115236544
N-(butoxymethyl)-1-(2,3,4-trimethylphenyl)methanamine
CID 67714257
[1-[[(2,3,4-trimethylphenyl)methylamino]methyl]cyclobutyl]methanol
CID 115246983
N-[[3-(aminomethyl)oxetan-3-yl]methyl]-1-(2,3,4-trimethylphenyl)methanamine
CID 115249465
3-methyl-2-[[(2,3,4-trimethylphenyl)methylamino]methyl]butanoic acid
CID 115250349
[[2-methyl-2-(2,3,4-trimethylphenyl)propyl]amino]methanethiol
CID 115228629
2-[[(2,3,4-trimethylphenyl)methylamino]methyl]cyclopropane-1-carboxylic acid
CID 115221551

Frequently Asked Questions

What is the IUPAC name of [(2,3,4-trimethylphenyl)methylamino]methanethiol?
The IUPAC name of [(2,3,4-trimethylphenyl)methylamino]methanethiol (CID 115228002) is [(2,3,4-trimethylphenyl)methylamino]methanethiol.
What is the SMILES notation for [(2,3,4-trimethylphenyl)methylamino]methanethiol?
The canonical SMILES for [(2,3,4-trimethylphenyl)methylamino]methanethiol is Cc1ccc(CNCS)c(C)c1C.
What is the InChIKey of [(2,3,4-trimethylphenyl)methylamino]methanethiol?
The InChIKey is SYPYNFMIGHIREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NS/c1-8-4-5-11(6-12-7-13)10(3)9(8)2/h4-5,12-13H,6-7H2,1-3H3.
What are the key properties of [(2,3,4-trimethylphenyl)methylamino]methanethiol?
[(2,3,4-trimethylphenyl)methylamino]methanethiol has a molecular weight of 195.33 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2,3,4-trimethylphenyl)methylamino]methanethiol is sourced from PubChem (CID 115228002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).