3-methoxy-N-[(2-methyltetrazol-5-yl)carbamothioyl]naphthalene-2-carboxamide

C15H14N6O2S — CID 934000

IUPAC3-methoxy-N-[(2-methyltetrazol-5-yl)carbamothioyl]naphthalene-2-carboxamide
SMILESCOc1cc2ccccc2cc1C(=O)NC(=S)Nc1nnn(C)n1
InChIInChI=1S/C15H14N6O2S/c1-21-19-14(18-20-21)17-15(24)16-13(22)11-7-9-5-3-4-6-10(9)8-12(11)23-2/h3-8H,1-2H3,(H2,16,17,19,22,24)
InChIKeySADYWMDITWOFLC-UHFFFAOYSA-N
MW342.38 g/mol
LogP1.50
Rot. Bonds3

About 3-methoxy-N-[(2-methyltetrazol-5-yl)carbamothioyl]naphthalene-2-carboxamide

3-methoxy-N-[(2-methyltetrazol-5-yl)carbamothioyl]naphthalene-2-carboxamide (PubChem CID 934000) has the molecular formula C15H14N6O2S and a molecular weight of 342.38 g/mol. Its IUPAC name is 3-methoxy-N-[(2-methyltetrazol-5-yl)carbamothioyl]naphthalene-2-carboxamide.

Molecular Properties

Compound Name3-methoxy-N-[(2-methyltetrazol-5-yl)carbamothioyl]naphthalene-2-carboxamide
PubChem CID934000
Molecular FormulaC15H14N6O2S
Molecular Weight342.38 g/mol
Exact Mass342.09
IUPAC Name3-methoxy-N-[(2-methyltetrazol-5-yl)carbamothioyl]naphthalene-2-carboxamide
SMILESCOc1cc2ccccc2cc1C(=O)NC(=S)Nc1nnn(C)n1
InChIInChI=1S/C15H14N6O2S/c1-21-19-14(18-20-21)17-15(24)16-13(22)11-7-9-5-3-4-6-10(9)8-12(11)23-2/h3-8H,1-2H3,(H2,16,17,19,22,24)
InChIKeySADYWMDITWOFLC-UHFFFAOYSA-N
XLogP1.50
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[(2-methyltetrazol-5-yl)carbamothioyl]naphthalene-2-carboxamide?
The IUPAC name of 3-methoxy-N-[(2-methyltetrazol-5-yl)carbamothioyl]naphthalene-2-carboxamide (CID 934000) is 3-methoxy-N-[(2-methyltetrazol-5-yl)carbamothioyl]naphthalene-2-carboxamide.
What is the SMILES notation for 3-methoxy-N-[(2-methyltetrazol-5-yl)carbamothioyl]naphthalene-2-carboxamide?
The canonical SMILES for 3-methoxy-N-[(2-methyltetrazol-5-yl)carbamothioyl]naphthalene-2-carboxamide is COc1cc2ccccc2cc1C(=O)NC(=S)Nc1nnn(C)n1.
What is the InChIKey of 3-methoxy-N-[(2-methyltetrazol-5-yl)carbamothioyl]naphthalene-2-carboxamide?
The InChIKey is SADYWMDITWOFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N6O2S/c1-21-19-14(18-20-21)17-15(24)16-13(22)11-7-9-5-3-4-6-10(9)8-12(11)23-2/h3-8H,1-2H3,(H2,16,17,19,22,24).
What are the key properties of 3-methoxy-N-[(2-methyltetrazol-5-yl)carbamothioyl]naphthalene-2-carboxamide?
3-methoxy-N-[(2-methyltetrazol-5-yl)carbamothioyl]naphthalene-2-carboxamide has a molecular weight of 342.38 g/mol, XLogP of 1.50, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[(2-methyltetrazol-5-yl)carbamothioyl]naphthalene-2-carboxamide is sourced from PubChem (CID 934000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).