N-methyl-1-(3-methylbutan-2-ylsulfanyl)-1-(3-methylcyclohexa-1,5-dien-1-yl)methanamine

C14H25NS — CID 166992725

IUPACN-methyl-1-(3-methylbutan-2-ylsulfanyl)-1-(3-methylcyclohexa-1,5-dien-1-yl)methanamine
SMILESCNC(SC(C)C(C)C)C1=CC(C)CC=C1
InChIInChI=1S/C14H25NS/c1-10(2)12(4)16-14(15-5)13-8-6-7-11(3)9-13/h6,8-12,14-15H,7H2,1-5H3
InChIKeyFMXSBSXODJRGLM-UHFFFAOYSA-N
MW239.43 g/mol
LogP3.83
Rot. Bonds5

About N-methyl-1-(3-methylbutan-2-ylsulfanyl)-1-(3-methylcyclohexa-1,5-dien-1-yl)methanamine

N-methyl-1-(3-methylbutan-2-ylsulfanyl)-1-(3-methylcyclohexa-1,5-dien-1-yl)methanamine (PubChem CID 166992725) has the molecular formula C14H25NS and a molecular weight of 239.43 g/mol. Its IUPAC name is N-methyl-1-(3-methylbutan-2-ylsulfanyl)-1-(3-methylcyclohexa-1,5-dien-1-yl)methanamine.

Molecular Properties

Compound NameN-methyl-1-(3-methylbutan-2-ylsulfanyl)-1-(3-methylcyclohexa-1,5-dien-1-yl)methanamine
PubChem CID166992725
Molecular FormulaC14H25NS
Molecular Weight239.43 g/mol
Exact Mass239.17
IUPAC NameN-methyl-1-(3-methylbutan-2-ylsulfanyl)-1-(3-methylcyclohexa-1,5-dien-1-yl)methanamine
SMILESCNC(SC(C)C(C)C)C1=CC(C)CC=C1
InChIInChI=1S/C14H25NS/c1-10(2)12(4)16-14(15-5)13-8-6-7-11(3)9-13/h6,8-12,14-15H,7H2,1-5H3
InChIKeyFMXSBSXODJRGLM-UHFFFAOYSA-N
XLogP3.83
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.43
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(3-methylbutan-2-ylsulfanyl)-1-(3-methylcyclohexa-1,5-dien-1-yl)methanamine?
The IUPAC name of N-methyl-1-(3-methylbutan-2-ylsulfanyl)-1-(3-methylcyclohexa-1,5-dien-1-yl)methanamine (CID 166992725) is N-methyl-1-(3-methylbutan-2-ylsulfanyl)-1-(3-methylcyclohexa-1,5-dien-1-yl)methanamine.
What is the SMILES notation for N-methyl-1-(3-methylbutan-2-ylsulfanyl)-1-(3-methylcyclohexa-1,5-dien-1-yl)methanamine?
The canonical SMILES for N-methyl-1-(3-methylbutan-2-ylsulfanyl)-1-(3-methylcyclohexa-1,5-dien-1-yl)methanamine is CNC(SC(C)C(C)C)C1=CC(C)CC=C1.
What is the InChIKey of N-methyl-1-(3-methylbutan-2-ylsulfanyl)-1-(3-methylcyclohexa-1,5-dien-1-yl)methanamine?
The InChIKey is FMXSBSXODJRGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NS/c1-10(2)12(4)16-14(15-5)13-8-6-7-11(3)9-13/h6,8-12,14-15H,7H2,1-5H3.
What are the key properties of N-methyl-1-(3-methylbutan-2-ylsulfanyl)-1-(3-methylcyclohexa-1,5-dien-1-yl)methanamine?
N-methyl-1-(3-methylbutan-2-ylsulfanyl)-1-(3-methylcyclohexa-1,5-dien-1-yl)methanamine has a molecular weight of 239.43 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(3-methylbutan-2-ylsulfanyl)-1-(3-methylcyclohexa-1,5-dien-1-yl)methanamine is sourced from PubChem (CID 166992725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).