1-naphthalen-1-yl-3-[(E)-thiophen-2-ylmethylideneamino]thiourea

C16H13N3S2 — CID 127035750

IUPAC1-naphthalen-1-yl-3-[(E)-thiophen-2-ylmethylideneamino]thiourea
SMILESS=C(N/N=C/c1cccs1)Nc1cccc2ccccc12
InChIInChI=1S/C16H13N3S2/c20-16(19-17-11-13-7-4-10-21-13)18-15-9-3-6-12-5-1-2-8-14(12)15/h1-11H,(H2,18,19,20)/b17-11+
InChIKeyKWFPJBGQLGCSPP-GZTJUZNOSA-N
MW311.44 g/mol
LogP4.22
Rot. Bonds3

About 1-naphthalen-1-yl-3-[(E)-thiophen-2-ylmethylideneamino]thiourea

1-naphthalen-1-yl-3-[(E)-thiophen-2-ylmethylideneamino]thiourea (PubChem CID 127035750) has the molecular formula C16H13N3S2 and a molecular weight of 311.44 g/mol. Its IUPAC name is 1-naphthalen-1-yl-3-[(E)-thiophen-2-ylmethylideneamino]thiourea.

Molecular Properties

Compound Name1-naphthalen-1-yl-3-[(E)-thiophen-2-ylmethylideneamino]thiourea
PubChem CID127035750
Molecular FormulaC16H13N3S2
Molecular Weight311.44 g/mol
Exact Mass311.06
IUPAC Name1-naphthalen-1-yl-3-[(E)-thiophen-2-ylmethylideneamino]thiourea
SMILESS=C(N/N=C/c1cccs1)Nc1cccc2ccccc12
InChIInChI=1S/C16H13N3S2/c20-16(19-17-11-13-7-4-10-21-13)18-15-9-3-6-12-5-1-2-8-14(12)15/h1-11H,(H2,18,19,20)/b17-11+
InChIKeyKWFPJBGQLGCSPP-GZTJUZNOSA-N
XLogP4.22
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.44
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

4-Naphthalen-1-yl-5-thiophen-2-ylmethyl-2,4-dihydro-[1,2,4]triazole-3-thione
CID 949744
1-Naphthalen-1-yl-3-(thiophen-2-ylmethyl)thiourea
CID 970583
2-thiophenecarbaldehyde N-(4-methylphenyl)thiosemicarbazone
CID 9558282
N-[(E)-thiophen-2-ylmethylideneamino]-3,4-dihydro-2H-quinoline-1-carbothioamide
CID 10048967
1-(4-ethylphenyl)-3-[(E)-thiophen-2-ylmethylideneamino]thiourea
CID 127034616
1-(4-Fluoro-2-methylphenyl)-3-(thiophen-2-ylmethylideneamino)thiourea
CID 2731812
1-(4-fluoro-2-methylphenyl)-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea
CID 5702340
1-(2-methylphenyl)-3-[(Z)-1-thiophen-2-ylethylideneamino]thiourea
CID 8154293
1-naphthalen-1-yl-3-[(Z)-1-thiophen-2-ylethylideneamino]thiourea
CID 44410354
1-phenyl-3-[(E)-(2-thiophen-2-ylphenyl)methylideneamino]thiourea
CID 44589280
1-(4-chlorophenyl)-3-[(E)-(2-thiophen-2-ylphenyl)methylideneamino]thiourea
CID 44589307
1-[(E)-benzylideneamino]-3-naphthalen-1-ylthiourea
CID 145993872

Frequently Asked Questions

What is the IUPAC name of 1-naphthalen-1-yl-3-[(E)-thiophen-2-ylmethylideneamino]thiourea?
The IUPAC name of 1-naphthalen-1-yl-3-[(E)-thiophen-2-ylmethylideneamino]thiourea (CID 127035750) is 1-naphthalen-1-yl-3-[(E)-thiophen-2-ylmethylideneamino]thiourea.
What is the SMILES notation for 1-naphthalen-1-yl-3-[(E)-thiophen-2-ylmethylideneamino]thiourea?
The canonical SMILES for 1-naphthalen-1-yl-3-[(E)-thiophen-2-ylmethylideneamino]thiourea is S=C(N/N=C/c1cccs1)Nc1cccc2ccccc12.
What is the InChIKey of 1-naphthalen-1-yl-3-[(E)-thiophen-2-ylmethylideneamino]thiourea?
The InChIKey is KWFPJBGQLGCSPP-GZTJUZNOSA-N. The full InChI is InChI=1S/C16H13N3S2/c20-16(19-17-11-13-7-4-10-21-13)18-15-9-3-6-12-5-1-2-8-14(12)15/h1-11H,(H2,18,19,20)/b17-11+.
What are the key properties of 1-naphthalen-1-yl-3-[(E)-thiophen-2-ylmethylideneamino]thiourea?
1-naphthalen-1-yl-3-[(E)-thiophen-2-ylmethylideneamino]thiourea has a molecular weight of 311.44 g/mol, XLogP of 4.22, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-naphthalen-1-yl-3-[(E)-thiophen-2-ylmethylideneamino]thiourea is sourced from PubChem (CID 127035750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).