N-[(2,3-dimethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine

C18H21N5O2S — CID 6485913

IUPACN-[(2,3-dimethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
SMILESCOc1cccc(CNCCSc2nnnn2-c2ccccc2)c1OC
InChIInChI=1S/C18H21N5O2S/c1-24-16-10-6-7-14(17(16)25-2)13-19-11-12-26-18-20-21-22-23(18)15-8-4-3-5-9-15/h3-10,19H,11-13H2,1-2H3
InChIKeyZRKXMGHFBXZIGX-UHFFFAOYSA-N
MW371.47 g/mol
LogP2.56
Rot. Bonds9

About N-[(2,3-dimethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine

N-[(2,3-dimethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine (PubChem CID 6485913) has the molecular formula C18H21N5O2S and a molecular weight of 371.47 g/mol. Its IUPAC name is N-[(2,3-dimethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine.

Molecular Properties

Compound NameN-[(2,3-dimethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
PubChem CID6485913
Molecular FormulaC18H21N5O2S
Molecular Weight371.47 g/mol
Exact Mass371.14
IUPAC NameN-[(2,3-dimethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
SMILESCOc1cccc(CNCCSc2nnnn2-c2ccccc2)c1OC
InChIInChI=1S/C18H21N5O2S/c1-24-16-10-6-7-14(17(16)25-2)13-19-11-12-26-18-20-21-22-23(18)15-8-4-3-5-9-15/h3-10,19H,11-13H2,1-2H3
InChIKeyZRKXMGHFBXZIGX-UHFFFAOYSA-N
XLogP2.56
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[(2,3-dimethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dimethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine?
The IUPAC name of N-[(2,3-dimethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine (CID 6485913) is N-[(2,3-dimethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine.
What is the SMILES notation for N-[(2,3-dimethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine?
The canonical SMILES for N-[(2,3-dimethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine is COc1cccc(CNCCSc2nnnn2-c2ccccc2)c1OC.
What is the InChIKey of N-[(2,3-dimethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine?
The InChIKey is ZRKXMGHFBXZIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2S/c1-24-16-10-6-7-14(17(16)25-2)13-19-11-12-26-18-20-21-22-23(18)15-8-4-3-5-9-15/h3-10,19H,11-13H2,1-2H3.
What are the key properties of N-[(2,3-dimethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine?
N-[(2,3-dimethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine has a molecular weight of 371.47 g/mol, XLogP of 2.56, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-dimethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine is sourced from PubChem (CID 6485913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).