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

C17H18N6OS — CID 17099400

IUPACN-[[2-(2-methylpropyl)tetrazol-5-yl]carbamothioyl]naphthalene-1-carboxamide
SMILESCC(C)Cn1nnc(NC(=S)NC(=O)c2cccc3ccccc23)n1
InChIInChI=1S/C17H18N6OS/c1-11(2)10-23-21-16(20-22-23)19-17(25)18-15(24)14-9-5-7-12-6-3-4-8-13(12)14/h3-9,11H,10H2,1-2H3,(H2,18,19,21,24,25)
InChIKeyLOKCCLIQEKONCQ-UHFFFAOYSA-N
MW354.44 g/mol
LogP2.61
Rot. Bonds4

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

N-[[2-(2-methylpropyl)tetrazol-5-yl]carbamothioyl]naphthalene-1-carboxamide (PubChem CID 17099400) has the molecular formula C17H18N6OS and a molecular weight of 354.44 g/mol. Its IUPAC name is N-[[2-(2-methylpropyl)tetrazol-5-yl]carbamothioyl]naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[[2-(2-methylpropyl)tetrazol-5-yl]carbamothioyl]naphthalene-1-carboxamide
PubChem CID17099400
Molecular FormulaC17H18N6OS
Molecular Weight354.44 g/mol
Exact Mass354.13
IUPAC NameN-[[2-(2-methylpropyl)tetrazol-5-yl]carbamothioyl]naphthalene-1-carboxamide
SMILESCC(C)Cn1nnc(NC(=S)NC(=O)c2cccc3ccccc23)n1
InChIInChI=1S/C17H18N6OS/c1-11(2)10-23-21-16(20-22-23)19-17(25)18-15(24)14-9-5-7-12-6-3-4-8-13(12)14/h3-9,11H,10H2,1-2H3,(H2,18,19,21,24,25)
InChIKeyLOKCCLIQEKONCQ-UHFFFAOYSA-N
XLogP2.61
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 52.61
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-(2-methylpropyl)tetrazol-5-yl]carbamothioyl]naphthalene-1-carboxamide?
The IUPAC name of N-[[2-(2-methylpropyl)tetrazol-5-yl]carbamothioyl]naphthalene-1-carboxamide (CID 17099400) is N-[[2-(2-methylpropyl)tetrazol-5-yl]carbamothioyl]naphthalene-1-carboxamide.
What is the SMILES notation for N-[[2-(2-methylpropyl)tetrazol-5-yl]carbamothioyl]naphthalene-1-carboxamide?
The canonical SMILES for N-[[2-(2-methylpropyl)tetrazol-5-yl]carbamothioyl]naphthalene-1-carboxamide is CC(C)Cn1nnc(NC(=S)NC(=O)c2cccc3ccccc23)n1.
What is the InChIKey of N-[[2-(2-methylpropyl)tetrazol-5-yl]carbamothioyl]naphthalene-1-carboxamide?
The InChIKey is LOKCCLIQEKONCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6OS/c1-11(2)10-23-21-16(20-22-23)19-17(25)18-15(24)14-9-5-7-12-6-3-4-8-13(12)14/h3-9,11H,10H2,1-2H3,(H2,18,19,21,24,25).
What are the key properties of N-[[2-(2-methylpropyl)tetrazol-5-yl]carbamothioyl]naphthalene-1-carboxamide?
N-[[2-(2-methylpropyl)tetrazol-5-yl]carbamothioyl]naphthalene-1-carboxamide has a molecular weight of 354.44 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2-methylpropyl)tetrazol-5-yl]carbamothioyl]naphthalene-1-carboxamide is sourced from PubChem (CID 17099400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).