N-[(2-methylphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine

C12H17N5S — CID 4719587

IUPACN-[(2-methylphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
SMILESCc1ccccc1CNCCSc1nnnn1C
InChIInChI=1S/C12H17N5S/c1-10-5-3-4-6-11(10)9-13-7-8-18-12-14-15-16-17(12)2/h3-6,13H,7-9H2,1-2H3
InChIKeyLFVSLUDGRPCVKH-UHFFFAOYSA-N
MW263.37 g/mol
LogP1.40
Rot. Bonds6

About N-[(2-methylphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine

N-[(2-methylphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine (PubChem CID 4719587) has the molecular formula C12H17N5S and a molecular weight of 263.37 g/mol. Its IUPAC name is N-[(2-methylphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine.

Molecular Properties

Compound NameN-[(2-methylphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
PubChem CID4719587
Molecular FormulaC12H17N5S
Molecular Weight263.37 g/mol
Exact Mass263.12
IUPAC NameN-[(2-methylphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
SMILESCc1ccccc1CNCCSc1nnnn1C
InChIInChI=1S/C12H17N5S/c1-10-5-3-4-6-11(10)9-13-7-8-18-12-14-15-16-17(12)2/h3-6,13H,7-9H2,1-2H3
InChIKeyLFVSLUDGRPCVKH-UHFFFAOYSA-N
XLogP1.40
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2-methylphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine?
The IUPAC name of N-[(2-methylphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine (CID 4719587) is N-[(2-methylphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine.
What is the SMILES notation for N-[(2-methylphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine?
The canonical SMILES for N-[(2-methylphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine is Cc1ccccc1CNCCSc1nnnn1C.
What is the InChIKey of N-[(2-methylphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine?
The InChIKey is LFVSLUDGRPCVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5S/c1-10-5-3-4-6-11(10)9-13-7-8-18-12-14-15-16-17(12)2/h3-6,13H,7-9H2,1-2H3.
What are the key properties of N-[(2-methylphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine?
N-[(2-methylphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine has a molecular weight of 263.37 g/mol, XLogP of 1.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methylphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine is sourced from PubChem (CID 4719587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).