N-[(2-methyltetrazol-5-yl)carbamothioyl]naphthalene-1-carboxamide

C14H12N6OS — CID 938551

IUPACN-[(2-methyltetrazol-5-yl)carbamothioyl]naphthalene-1-carboxamide
SMILESCn1nnc(NC(=S)NC(=O)c2cccc3ccccc23)n1
InChIInChI=1S/C14H12N6OS/c1-20-18-13(17-19-20)16-14(22)15-12(21)11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H2,15,16,18,21,22)
InChIKeyRMDBQDQUGXNAGF-UHFFFAOYSA-N
MW312.36 g/mol
LogP1.49
Rot. Bonds2

About N-[(2-methyltetrazol-5-yl)carbamothioyl]naphthalene-1-carboxamide

N-[(2-methyltetrazol-5-yl)carbamothioyl]naphthalene-1-carboxamide (PubChem CID 938551) has the molecular formula C14H12N6OS and a molecular weight of 312.36 g/mol. Its IUPAC name is N-[(2-methyltetrazol-5-yl)carbamothioyl]naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[(2-methyltetrazol-5-yl)carbamothioyl]naphthalene-1-carboxamide
PubChem CID938551
Molecular FormulaC14H12N6OS
Molecular Weight312.36 g/mol
Exact Mass312.08
IUPAC NameN-[(2-methyltetrazol-5-yl)carbamothioyl]naphthalene-1-carboxamide
SMILESCn1nnc(NC(=S)NC(=O)c2cccc3ccccc23)n1
InChIInChI=1S/C14H12N6OS/c1-20-18-13(17-19-20)16-14(22)15-12(21)11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H2,15,16,18,21,22)
InChIKeyRMDBQDQUGXNAGF-UHFFFAOYSA-N
XLogP1.49
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 N-[(2-methyltetrazol-5-yl)carbamothioyl]naphthalene-1-carboxamide?
The IUPAC name of N-[(2-methyltetrazol-5-yl)carbamothioyl]naphthalene-1-carboxamide (CID 938551) is N-[(2-methyltetrazol-5-yl)carbamothioyl]naphthalene-1-carboxamide.
What is the SMILES notation for N-[(2-methyltetrazol-5-yl)carbamothioyl]naphthalene-1-carboxamide?
The canonical SMILES for N-[(2-methyltetrazol-5-yl)carbamothioyl]naphthalene-1-carboxamide is Cn1nnc(NC(=S)NC(=O)c2cccc3ccccc23)n1.
What is the InChIKey of N-[(2-methyltetrazol-5-yl)carbamothioyl]naphthalene-1-carboxamide?
The InChIKey is RMDBQDQUGXNAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N6OS/c1-20-18-13(17-19-20)16-14(22)15-12(21)11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H2,15,16,18,21,22).
What are the key properties of N-[(2-methyltetrazol-5-yl)carbamothioyl]naphthalene-1-carboxamide?
N-[(2-methyltetrazol-5-yl)carbamothioyl]naphthalene-1-carboxamide has a molecular weight of 312.36 g/mol, XLogP of 1.49, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methyltetrazol-5-yl)carbamothioyl]naphthalene-1-carboxamide is sourced from PubChem (CID 938551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).