N-[(E)-naphthalen-1-ylmethylideneamino]benzenecarbothioamide

C18H14N2S — CID 177496026

IUPACN-[(E)-naphthalen-1-ylmethylideneamino]benzenecarbothioamide
SMILESS=C(N/N=C/c1cccc2ccccc12)c1ccccc1
InChIInChI=1S/C18H14N2S/c21-18(15-8-2-1-3-9-15)20-19-13-16-11-6-10-14-7-4-5-12-17(14)16/h1-13H,(H,20,21)/b19-13+
InChIKeyIUMIAJNHTPOWMY-CPNJWEJPSA-N
MW290.39 g/mol
LogP4.14
Rot. Bonds3

About N-[(E)-naphthalen-1-ylmethylideneamino]benzenecarbothioamide

N-[(E)-naphthalen-1-ylmethylideneamino]benzenecarbothioamide (PubChem CID 177496026) has the molecular formula C18H14N2S and a molecular weight of 290.39 g/mol. Its IUPAC name is N-[(E)-naphthalen-1-ylmethylideneamino]benzenecarbothioamide.

Molecular Properties

Compound NameN-[(E)-naphthalen-1-ylmethylideneamino]benzenecarbothioamide
PubChem CID177496026
Molecular FormulaC18H14N2S
Molecular Weight290.39 g/mol
Exact Mass290.09
IUPAC NameN-[(E)-naphthalen-1-ylmethylideneamino]benzenecarbothioamide
SMILESS=C(N/N=C/c1cccc2ccccc12)c1ccccc1
InChIInChI=1S/C18H14N2S/c21-18(15-8-2-1-3-9-15)20-19-13-16-11-6-10-14-7-4-5-12-17(14)16/h1-13H,(H,20,21)/b19-13+
InChIKeyIUMIAJNHTPOWMY-CPNJWEJPSA-N
XLogP4.14
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1,3-bis(naphthalen-1-ylmethylideneamino)thiourea
CID 5196948
1-[(Z)-naphthalen-1-ylmethylideneamino]-3-phenylthiourea
CID 5417284
N-[(Z)-naphthalen-1-ylmethylideneamino]benzamide
CID 5397614
N-[(E)-naphthalen-1-ylmethylideneamino]-N'-[(Z)-naphthalen-1-ylmethylideneamino]butanediamide
CID 92959506
N-[(Z)-naphthalen-1-ylmethylideneamino]-2-phenylacetamide
CID 5407611
4-hydroxy-N-[(Z)-naphthalen-1-ylmethylideneamino]benzamide
CID 5406601
N-[(E)-naphthalen-1-ylmethylideneamino]methanamine
CID 110337745
3-[(naphthalen-1-ylmethylideneamino)carbamothioylamino]benzoate
CID 5002837
1-(2-methoxyphenyl)-3-[(E)-naphthalen-1-ylmethylideneamino]thiourea
CID 57398965
N-[(E)-naphthalen-1-ylmethylideneamino]-3-phenoxybenzamide
CID 71467467
N-[(Z)-naphthalen-1-ylmethylideneamino]cyclopropanecarboxamide
CID 5420009
1-(4-ethoxyphenyl)-3-[(E)-naphthalen-1-ylmethylideneamino]thiourea
CID 6903251

Frequently Asked Questions

What is the IUPAC name of N-[(E)-naphthalen-1-ylmethylideneamino]benzenecarbothioamide?
The IUPAC name of N-[(E)-naphthalen-1-ylmethylideneamino]benzenecarbothioamide (CID 177496026) is N-[(E)-naphthalen-1-ylmethylideneamino]benzenecarbothioamide.
What is the SMILES notation for N-[(E)-naphthalen-1-ylmethylideneamino]benzenecarbothioamide?
The canonical SMILES for N-[(E)-naphthalen-1-ylmethylideneamino]benzenecarbothioamide is S=C(N/N=C/c1cccc2ccccc12)c1ccccc1.
What is the InChIKey of N-[(E)-naphthalen-1-ylmethylideneamino]benzenecarbothioamide?
The InChIKey is IUMIAJNHTPOWMY-CPNJWEJPSA-N. The full InChI is InChI=1S/C18H14N2S/c21-18(15-8-2-1-3-9-15)20-19-13-16-11-6-10-14-7-4-5-12-17(14)16/h1-13H,(H,20,21)/b19-13+.
What are the key properties of N-[(E)-naphthalen-1-ylmethylideneamino]benzenecarbothioamide?
N-[(E)-naphthalen-1-ylmethylideneamino]benzenecarbothioamide has a molecular weight of 290.39 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-naphthalen-1-ylmethylideneamino]benzenecarbothioamide is sourced from PubChem (CID 177496026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).