N-methyl-N-pyren-1-ylsulfanylmethanamine

C18H15NS — CID 141336448

IUPACN-methyl-N-pyren-1-ylsulfanylmethanamine
SMILESCN(C)Sc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C18H15NS/c1-19(2)20-16-11-9-14-7-6-12-4-3-5-13-8-10-15(16)18(14)17(12)13/h3-11H,1-2H3
InChIKeyCBQARPWPUPXEFU-UHFFFAOYSA-N
MW277.39 g/mol
LogP5.15
Rot. Bonds2

About N-methyl-N-pyren-1-ylsulfanylmethanamine

N-methyl-N-pyren-1-ylsulfanylmethanamine (PubChem CID 141336448) has the molecular formula C18H15NS and a molecular weight of 277.39 g/mol. Its IUPAC name is N-methyl-N-pyren-1-ylsulfanylmethanamine.

Molecular Properties

Compound NameN-methyl-N-pyren-1-ylsulfanylmethanamine
PubChem CID141336448
Molecular FormulaC18H15NS
Molecular Weight277.39 g/mol
Exact Mass277.09
IUPAC NameN-methyl-N-pyren-1-ylsulfanylmethanamine
SMILESCN(C)Sc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C18H15NS/c1-19(2)20-16-11-9-14-7-6-12-4-3-5-13-8-10-15(16)18(14)17(12)13/h3-11H,1-2H3
InChIKeyCBQARPWPUPXEFU-UHFFFAOYSA-N
XLogP5.15
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500277.39
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-methyl-N-pyren-1-ylsulfanylmethanamine 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

S-pyren-1-ylthiohydroxylamine
CID 143295411
methylsulfanyl(pyren-1-ylsulfanyl)methanethione
CID 118247422
1,8-di(pyren-1-yl)pyrene
CID 58915622
benzene;bis(propan-2-ol);bis(pyren-1-ol)
CID 158038310
pyrene;dihydrobromide
CID 172822251
pyrene;zirconium
CID 175873743
pyren-1-amine
CID 15352
trimethyl(pyren-1-yl)azanium
CID 86127738
methyl(1-pyren-1-ylethyl)phosphane
CID 144875386
1-[2,6-dimethyl-3,5-di(propan-2-yl)heptan-4-yl]pyrene
CID 102523746
pyrene;1,3-xylene
CID 174892551
1-ethylpyrene;propane
CID 144711239

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-pyren-1-ylsulfanylmethanamine?
The IUPAC name of N-methyl-N-pyren-1-ylsulfanylmethanamine (CID 141336448) is N-methyl-N-pyren-1-ylsulfanylmethanamine.
What is the SMILES notation for N-methyl-N-pyren-1-ylsulfanylmethanamine?
The canonical SMILES for N-methyl-N-pyren-1-ylsulfanylmethanamine is CN(C)Sc1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of N-methyl-N-pyren-1-ylsulfanylmethanamine?
The InChIKey is CBQARPWPUPXEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NS/c1-19(2)20-16-11-9-14-7-6-12-4-3-5-13-8-10-15(16)18(14)17(12)13/h3-11H,1-2H3.
What are the key properties of N-methyl-N-pyren-1-ylsulfanylmethanamine?
N-methyl-N-pyren-1-ylsulfanylmethanamine has a molecular weight of 277.39 g/mol, XLogP of 5.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-pyren-1-ylsulfanylmethanamine is sourced from PubChem (CID 141336448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).