[methyl-[2-(2-methyl-5-propan-2-ylphenyl)ethyl]amino]methanethiol

C14H23NS — CID 115228441

IUPAC[methyl-[2-(2-methyl-5-propan-2-ylphenyl)ethyl]amino]methanethiol
SMILESCc1ccc(C(C)C)cc1CCN(C)CS
InChIInChI=1S/C14H23NS/c1-11(2)13-6-5-12(3)14(9-13)7-8-15(4)10-16/h5-6,9,11,16H,7-8,10H2,1-4H3
InChIKeyFTUOHHSNWDLYTA-UHFFFAOYSA-N
MW237.41 g/mol
LogP3.48
Rot. Bonds5

About [methyl-[2-(2-methyl-5-propan-2-ylphenyl)ethyl]amino]methanethiol

[methyl-[2-(2-methyl-5-propan-2-ylphenyl)ethyl]amino]methanethiol (PubChem CID 115228441) has the molecular formula C14H23NS and a molecular weight of 237.41 g/mol. Its IUPAC name is [methyl-[2-(2-methyl-5-propan-2-ylphenyl)ethyl]amino]methanethiol.

Molecular Properties

Compound Name[methyl-[2-(2-methyl-5-propan-2-ylphenyl)ethyl]amino]methanethiol
PubChem CID115228441
Molecular FormulaC14H23NS
Molecular Weight237.41 g/mol
Exact Mass237.16
IUPAC Name[methyl-[2-(2-methyl-5-propan-2-ylphenyl)ethyl]amino]methanethiol
SMILESCc1ccc(C(C)C)cc1CCN(C)CS
InChIInChI=1S/C14H23NS/c1-11(2)13-6-5-12(3)14(9-13)7-8-15(4)10-16/h5-6,9,11,16H,7-8,10H2,1-4H3
InChIKeyFTUOHHSNWDLYTA-UHFFFAOYSA-N
XLogP3.48
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.41
LogP ≤ 53.48
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

N-methyl-N-[2-(2-methyl-5-propan-2-ylphenyl)ethyl]propan-2-amine
CID 117044196
[2-(2,5-dimethylphenyl)ethyl-methylamino]methanethiol
CID 115228360
1-N,2-dimethyl-1-N-[2-(2-methyl-5-propan-2-ylphenyl)ethyl]propane-1,2-diamine
CID 115136280
methyl-[2-(2-methyl-5-propan-2-ylphenyl)ethyl]carbamothioic S-acid
CID 115170441
(2-methyl-5-propan-2-ylphenyl)methanethiol
CID 21131530
[methyl-[2-(2,4,5-trimethylphenyl)ethyl]amino]methanethiol
CID 115228428
N-methyl-N-[(2-methyl-5-propan-2-ylphenyl)methyl]propan-2-amine
CID 117044047
1-methyl-2-(2-phenylethyl)-4-propan-2-ylbenzene
CID 142112281
4-(2-methyl-5-propan-2-ylphenyl)butan-1-amine
CID 96657410
1-N,2-N,2-trimethyl-1-N-[(2-methyl-5-propan-2-ylphenyl)methyl]propane-1,2-diamine
CID 115222369
N-ethyl-N'-[2-(2-methyl-5-propan-2-ylphenyl)ethyl]ethane-1,2-diamine
CID 115206022
2-ethyl-N'-methyl-N'-[(2-methyl-5-propan-2-ylphenyl)methyl]propane-1,3-diamine
CID 115251583

Frequently Asked Questions

What is the IUPAC name of [methyl-[2-(2-methyl-5-propan-2-ylphenyl)ethyl]amino]methanethiol?
The IUPAC name of [methyl-[2-(2-methyl-5-propan-2-ylphenyl)ethyl]amino]methanethiol (CID 115228441) is [methyl-[2-(2-methyl-5-propan-2-ylphenyl)ethyl]amino]methanethiol.
What is the SMILES notation for [methyl-[2-(2-methyl-5-propan-2-ylphenyl)ethyl]amino]methanethiol?
The canonical SMILES for [methyl-[2-(2-methyl-5-propan-2-ylphenyl)ethyl]amino]methanethiol is Cc1ccc(C(C)C)cc1CCN(C)CS.
What is the InChIKey of [methyl-[2-(2-methyl-5-propan-2-ylphenyl)ethyl]amino]methanethiol?
The InChIKey is FTUOHHSNWDLYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NS/c1-11(2)13-6-5-12(3)14(9-13)7-8-15(4)10-16/h5-6,9,11,16H,7-8,10H2,1-4H3.
What are the key properties of [methyl-[2-(2-methyl-5-propan-2-ylphenyl)ethyl]amino]methanethiol?
[methyl-[2-(2-methyl-5-propan-2-ylphenyl)ethyl]amino]methanethiol has a molecular weight of 237.41 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [methyl-[2-(2-methyl-5-propan-2-ylphenyl)ethyl]amino]methanethiol is sourced from PubChem (CID 115228441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).