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

C15H17N5S2 — CID 4724726

IUPACN-[(3-methylthiophen-2-yl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
SMILESCc1ccsc1CNCCSc1nnnn1-c1ccccc1
InChIInChI=1S/C15H17N5S2/c1-12-7-9-21-14(12)11-16-8-10-22-15-17-18-19-20(15)13-5-3-2-4-6-13/h2-7,9,16H,8,10-11H2,1H3
InChIKeyKZRIMNKJHSNHBN-UHFFFAOYSA-N
MW331.47 g/mol
LogP2.91
Rot. Bonds7

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

N-[(3-methylthiophen-2-yl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine (PubChem CID 4724726) has the molecular formula C15H17N5S2 and a molecular weight of 331.47 g/mol. Its IUPAC name is N-[(3-methylthiophen-2-yl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine.

Molecular Properties

Compound NameN-[(3-methylthiophen-2-yl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
PubChem CID4724726
Molecular FormulaC15H17N5S2
Molecular Weight331.47 g/mol
Exact Mass331.09
IUPAC NameN-[(3-methylthiophen-2-yl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
SMILESCc1ccsc1CNCCSc1nnnn1-c1ccccc1
InChIInChI=1S/C15H17N5S2/c1-12-7-9-21-14(12)11-16-8-10-22-15-17-18-19-20(15)13-5-3-2-4-6-13/h2-7,9,16H,8,10-11H2,1H3
InChIKeyKZRIMNKJHSNHBN-UHFFFAOYSA-N
XLogP2.91
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.47
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(3-methylthiophen-2-yl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine?
The IUPAC name of N-[(3-methylthiophen-2-yl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine (CID 4724726) is N-[(3-methylthiophen-2-yl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine.
What is the SMILES notation for N-[(3-methylthiophen-2-yl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine?
The canonical SMILES for N-[(3-methylthiophen-2-yl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine is Cc1ccsc1CNCCSc1nnnn1-c1ccccc1.
What is the InChIKey of N-[(3-methylthiophen-2-yl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine?
The InChIKey is KZRIMNKJHSNHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5S2/c1-12-7-9-21-14(12)11-16-8-10-22-15-17-18-19-20(15)13-5-3-2-4-6-13/h2-7,9,16H,8,10-11H2,1H3.
What are the key properties of N-[(3-methylthiophen-2-yl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine?
N-[(3-methylthiophen-2-yl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine has a molecular weight of 331.47 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methylthiophen-2-yl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine is sourced from PubChem (CID 4724726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).