[methyl-[(4-methylphenyl)methyl]amino]methanethiol

C10H15NS — CID 115228025

IUPAC[methyl-[(4-methylphenyl)methyl]amino]methanethiol
SMILESCc1ccc(CN(C)CS)cc1
InChIInChI=1S/C10H15NS/c1-9-3-5-10(6-4-9)7-11(2)8-12/h3-6,12H,7-8H2,1-2H3
InChIKeyMQAUBVDWSRZUJH-UHFFFAOYSA-N
MW181.30 g/mol
LogP2.31
Rot. Bonds3

About [methyl-[(4-methylphenyl)methyl]amino]methanethiol

[methyl-[(4-methylphenyl)methyl]amino]methanethiol (PubChem CID 115228025) has the molecular formula C10H15NS and a molecular weight of 181.30 g/mol. Its IUPAC name is [methyl-[(4-methylphenyl)methyl]amino]methanethiol.

Molecular Properties

Compound Name[methyl-[(4-methylphenyl)methyl]amino]methanethiol
PubChem CID115228025
Molecular FormulaC10H15NS
Molecular Weight181.30 g/mol
Exact Mass181.09
IUPAC Name[methyl-[(4-methylphenyl)methyl]amino]methanethiol
SMILESCc1ccc(CN(C)CS)cc1
InChIInChI=1S/C10H15NS/c1-9-3-5-10(6-4-9)7-11(2)8-12/h3-6,12H,7-8H2,1-2H3
InChIKeyMQAUBVDWSRZUJH-UHFFFAOYSA-N
XLogP2.31
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.30
LogP ≤ 52.31
H-Bond Donors ≤ 51
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

[(4-chlorophenyl)methyl-methylamino]methanethiol
CID 115228033
N-(bromomethyl)-N-methyl-1-(4-methylphenyl)methanamine
CID 115261992
N-methyl-N-[[4-(4-methylphenyl)phenyl]methyl]ethanamine
CID 58518810
[(2,5-dimethylphenyl)methyl-methylamino]methanethiol
CID 115228030
1-methyl-1-[(4-methylphenyl)methyl]hydrazine
CID 82280119
2-methoxy-N-methyl-N-[(4-methylphenyl)methyl]ethanamine
CID 22951575
N-methyl-1-(4-methylphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine
CID 570902
butane;N,N,N'-trimethyl-N'-[(4-methylphenyl)methyl]ethane-1,2-diamine
CID 145315457
ethane;2-methoxy-N-methyl-N-[(4-methylphenyl)methyl]ethanamine
CID 143902975
6-[methyl-[(4-methylphenyl)methyl]amino]hexan-3-one
CID 106801306
N-methyl-1-(4-methylphenyl)-N-[(4-pyrimidin-2-ylphenyl)methyl]methanamine
CID 91342631
1-[[methyl-[(4-methylphenyl)methyl]amino]methyl]cyclopropan-1-amine
CID 65460243

Frequently Asked Questions

What is the IUPAC name of [methyl-[(4-methylphenyl)methyl]amino]methanethiol?
The IUPAC name of [methyl-[(4-methylphenyl)methyl]amino]methanethiol (CID 115228025) is [methyl-[(4-methylphenyl)methyl]amino]methanethiol.
What is the SMILES notation for [methyl-[(4-methylphenyl)methyl]amino]methanethiol?
The canonical SMILES for [methyl-[(4-methylphenyl)methyl]amino]methanethiol is Cc1ccc(CN(C)CS)cc1.
What is the InChIKey of [methyl-[(4-methylphenyl)methyl]amino]methanethiol?
The InChIKey is MQAUBVDWSRZUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NS/c1-9-3-5-10(6-4-9)7-11(2)8-12/h3-6,12H,7-8H2,1-2H3.
What are the key properties of [methyl-[(4-methylphenyl)methyl]amino]methanethiol?
[methyl-[(4-methylphenyl)methyl]amino]methanethiol has a molecular weight of 181.30 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [methyl-[(4-methylphenyl)methyl]amino]methanethiol is sourced from PubChem (CID 115228025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).