[(2-methoxy-5-propan-2-ylphenyl)methylamino]methanethiol

C12H19NOS — CID 115227896

IUPAC[(2-methoxy-5-propan-2-ylphenyl)methylamino]methanethiol
SMILESCOc1ccc(C(C)C)cc1CNCS
InChIInChI=1S/C12H19NOS/c1-9(2)10-4-5-12(14-3)11(6-10)7-13-8-15/h4-6,9,13,15H,7-8H2,1-3H3
InChIKeyOYWMYOWRJHNYNA-UHFFFAOYSA-N
MW225.36 g/mol
LogP2.80
Rot. Bonds5

About [(2-methoxy-5-propan-2-ylphenyl)methylamino]methanethiol

[(2-methoxy-5-propan-2-ylphenyl)methylamino]methanethiol (PubChem CID 115227896) has the molecular formula C12H19NOS and a molecular weight of 225.36 g/mol. Its IUPAC name is [(2-methoxy-5-propan-2-ylphenyl)methylamino]methanethiol.

Molecular Properties

Compound Name[(2-methoxy-5-propan-2-ylphenyl)methylamino]methanethiol
PubChem CID115227896
Molecular FormulaC12H19NOS
Molecular Weight225.36 g/mol
Exact Mass225.12
IUPAC Name[(2-methoxy-5-propan-2-ylphenyl)methylamino]methanethiol
SMILESCOc1ccc(C(C)C)cc1CNCS
InChIInChI=1S/C12H19NOS/c1-9(2)10-4-5-12(14-3)11(6-10)7-13-8-15/h4-6,9,13,15H,7-8H2,1-3H3
InChIKeyOYWMYOWRJHNYNA-UHFFFAOYSA-N
XLogP2.80
TPSA21.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-methoxy-5-propan-2-ylphenyl)methyl]-3-sulfanylpropanamide
CID 115167836
N-[(2-methoxy-5-propan-2-ylphenyl)methyl]-2-sulfanylacetamide
CID 115167149
4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]butan-2-one
CID 115235635
N-[(2-methoxy-5-propan-2-ylphenyl)methyl]acetamide
CID 110780628
2-amino-3-[(2-methoxy-5-propan-2-ylphenyl)methylamino]propanoic acid
CID 115240663
4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]butanoic acid
CID 115218601
2-hydroxy-N-[(2-methoxy-5-propan-2-ylphenyl)methyl]acetamide
CID 94687136
2-N-[(2-methoxy-5-propan-2-ylphenyl)methyl]-2-methylpropane-1,2-diamine
CID 115131889
2-(2-methoxy-5-propan-2-ylphenyl)-N,N-dimethylethanamine
CID 117043743
(2-methoxy-4-propan-2-ylanilino)methanethiol
CID 115227622
1-(2-methoxy-5-propan-2-ylphenyl)-N,2-dimethylpropan-2-amine
CID 94686610
1-(2-methoxy-5-propan-2-ylphenyl)-N,3-dimethylbutan-2-amine
CID 112513404

Frequently Asked Questions

What is the IUPAC name of [(2-methoxy-5-propan-2-ylphenyl)methylamino]methanethiol?
The IUPAC name of [(2-methoxy-5-propan-2-ylphenyl)methylamino]methanethiol (CID 115227896) is [(2-methoxy-5-propan-2-ylphenyl)methylamino]methanethiol.
What is the SMILES notation for [(2-methoxy-5-propan-2-ylphenyl)methylamino]methanethiol?
The canonical SMILES for [(2-methoxy-5-propan-2-ylphenyl)methylamino]methanethiol is COc1ccc(C(C)C)cc1CNCS.
What is the InChIKey of [(2-methoxy-5-propan-2-ylphenyl)methylamino]methanethiol?
The InChIKey is OYWMYOWRJHNYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NOS/c1-9(2)10-4-5-12(14-3)11(6-10)7-13-8-15/h4-6,9,13,15H,7-8H2,1-3H3.
What are the key properties of [(2-methoxy-5-propan-2-ylphenyl)methylamino]methanethiol?
[(2-methoxy-5-propan-2-ylphenyl)methylamino]methanethiol has a molecular weight of 225.36 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-methoxy-5-propan-2-ylphenyl)methylamino]methanethiol is sourced from PubChem (CID 115227896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).