3-[(naphthalen-1-ylmethylideneamino)carbamothioylamino]benzoate

C19H14N3O2S- — CID 5002837

IUPAC3-[(naphthalen-1-ylmethylideneamino)carbamothioylamino]benzoate
SMILESO=C([O-])c1cccc(NC(=S)NN=Cc2cccc3ccccc23)c1
InChIInChI=1S/C19H15N3O2S/c23-18(24)14-7-4-9-16(11-14)21-19(25)22-20-12-15-8-3-6-13-5-1-2-10-17(13)15/h1-12H,(H,23,24)(H2,21,22,25)/p-1
InChIKeyKRPZSHYOCHWMOM-UHFFFAOYSA-M
MW348.41 g/mol
LogP2.52
Rot. Bonds4

About 3-[(naphthalen-1-ylmethylideneamino)carbamothioylamino]benzoate

3-[(naphthalen-1-ylmethylideneamino)carbamothioylamino]benzoate (PubChem CID 5002837) has the molecular formula C19H14N3O2S- and a molecular weight of 348.41 g/mol. Its IUPAC name is 3-[(naphthalen-1-ylmethylideneamino)carbamothioylamino]benzoate.

Molecular Properties

Compound Name3-[(naphthalen-1-ylmethylideneamino)carbamothioylamino]benzoate
PubChem CID5002837
Molecular FormulaC19H14N3O2S-
Molecular Weight348.41 g/mol
Exact Mass348.08
IUPAC Name3-[(naphthalen-1-ylmethylideneamino)carbamothioylamino]benzoate
SMILESO=C([O-])c1cccc(NC(=S)NN=Cc2cccc3ccccc23)c1
InChIInChI=1S/C19H15N3O2S/c23-18(24)14-7-4-9-16(11-14)21-19(25)22-20-12-15-8-3-6-13-5-1-2-10-17(13)15/h1-12H,(H,23,24)(H2,21,22,25)/p-1
InChIKeyKRPZSHYOCHWMOM-UHFFFAOYSA-M
XLogP2.52
TPSA76.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(Z)-naphthalen-1-ylmethylideneamino]-3-phenylthiourea
CID 5417284
1,3-bis(naphthalen-1-ylmethylideneamino)thiourea
CID 5196948
3-[[(Z)-(1,3-dimethylpyrazol-4-yl)methylideneamino]carbamothioylamino]benzoate
CID 6927443
3-[[(2-fluorophenyl)methylideneamino]carbamothioylamino]benzoic acid
CID 5063629
3-[(1H-indol-3-ylmethylideneamino)carbamothioylamino]benzoic acid
CID 3250779
1-(4-ethoxyphenyl)-3-[(E)-naphthalen-1-ylmethylideneamino]thiourea
CID 6903251
N-[(E)-naphthalen-1-ylmethylideneamino]benzenecarbothioamide
CID 177496026
N-[(Z)-naphthalen-1-ylmethylideneamino]benzamide
CID 5397614
N-[(E)-naphthalen-1-ylmethylideneamino]-N'-[(Z)-naphthalen-1-ylmethylideneamino]butanediamide
CID 92959506
N-(3-methoxyphenyl)-N'-(naphthalen-1-ylmethylideneamino)propanediamide
CID 5227321
2-[(E)-[(3-carboxyphenyl)carbamothioylhydrazinylidene]methyl]-4-chlorophenolate
CID 135678789
1-(2-methoxyphenyl)-3-[(E)-naphthalen-1-ylmethylideneamino]thiourea
CID 57398965

Frequently Asked Questions

What is the IUPAC name of 3-[(naphthalen-1-ylmethylideneamino)carbamothioylamino]benzoate?
The IUPAC name of 3-[(naphthalen-1-ylmethylideneamino)carbamothioylamino]benzoate (CID 5002837) is 3-[(naphthalen-1-ylmethylideneamino)carbamothioylamino]benzoate.
What is the SMILES notation for 3-[(naphthalen-1-ylmethylideneamino)carbamothioylamino]benzoate?
The canonical SMILES for 3-[(naphthalen-1-ylmethylideneamino)carbamothioylamino]benzoate is O=C([O-])c1cccc(NC(=S)NN=Cc2cccc3ccccc23)c1.
What is the InChIKey of 3-[(naphthalen-1-ylmethylideneamino)carbamothioylamino]benzoate?
The InChIKey is KRPZSHYOCHWMOM-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H15N3O2S/c23-18(24)14-7-4-9-16(11-14)21-19(25)22-20-12-15-8-3-6-13-5-1-2-10-17(13)15/h1-12H,(H,23,24)(H2,21,22,25)/p-1.
What are the key properties of 3-[(naphthalen-1-ylmethylideneamino)carbamothioylamino]benzoate?
3-[(naphthalen-1-ylmethylideneamino)carbamothioylamino]benzoate has a molecular weight of 348.41 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(naphthalen-1-ylmethylideneamino)carbamothioylamino]benzoate is sourced from PubChem (CID 5002837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).