[(E)-(5-naphthalen-1-ylfuran-2-yl)methylideneamino]thiourea

C16H13N3OS — CID 50885761

IUPAC[(E)-(5-naphthalen-1-ylfuran-2-yl)methylideneamino]thiourea
SMILESNC(=S)N/N=C/c1ccc(-c2cccc3ccccc23)o1
InChIInChI=1S/C16H13N3OS/c17-16(21)19-18-10-12-8-9-15(20-12)14-7-3-5-11-4-1-2-6-13(11)14/h1-10H,(H3,17,19,21)/b18-10+
InChIKeyCPRNBMHOLQBNSR-VCHYOVAHSA-N
MW295.37 g/mol
LogP3.27
Rot. Bonds3

About [(E)-(5-naphthalen-1-ylfuran-2-yl)methylideneamino]thiourea

[(E)-(5-naphthalen-1-ylfuran-2-yl)methylideneamino]thiourea (PubChem CID 50885761) has the molecular formula C16H13N3OS and a molecular weight of 295.37 g/mol. Its IUPAC name is [(E)-(5-naphthalen-1-ylfuran-2-yl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-(5-naphthalen-1-ylfuran-2-yl)methylideneamino]thiourea
PubChem CID50885761
Molecular FormulaC16H13N3OS
Molecular Weight295.37 g/mol
Exact Mass295.08
IUPAC Name[(E)-(5-naphthalen-1-ylfuran-2-yl)methylideneamino]thiourea
SMILESNC(=S)N/N=C/c1ccc(-c2cccc3ccccc23)o1
InChIInChI=1S/C16H13N3OS/c17-16(21)19-18-10-12-8-9-15(20-12)14-7-3-5-11-4-1-2-6-13(11)14/h1-10H,(H3,17,19,21)/b18-10+
InChIKeyCPRNBMHOLQBNSR-VCHYOVAHSA-N
XLogP3.27
TPSA63.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 53.27
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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Frequently Asked Questions

What is the IUPAC name of [(E)-(5-naphthalen-1-ylfuran-2-yl)methylideneamino]thiourea?
The IUPAC name of [(E)-(5-naphthalen-1-ylfuran-2-yl)methylideneamino]thiourea (CID 50885761) is [(E)-(5-naphthalen-1-ylfuran-2-yl)methylideneamino]thiourea.
What is the SMILES notation for [(E)-(5-naphthalen-1-ylfuran-2-yl)methylideneamino]thiourea?
The canonical SMILES for [(E)-(5-naphthalen-1-ylfuran-2-yl)methylideneamino]thiourea is NC(=S)N/N=C/c1ccc(-c2cccc3ccccc23)o1.
What is the InChIKey of [(E)-(5-naphthalen-1-ylfuran-2-yl)methylideneamino]thiourea?
The InChIKey is CPRNBMHOLQBNSR-VCHYOVAHSA-N. The full InChI is InChI=1S/C16H13N3OS/c17-16(21)19-18-10-12-8-9-15(20-12)14-7-3-5-11-4-1-2-6-13(11)14/h1-10H,(H3,17,19,21)/b18-10+.
What are the key properties of [(E)-(5-naphthalen-1-ylfuran-2-yl)methylideneamino]thiourea?
[(E)-(5-naphthalen-1-ylfuran-2-yl)methylideneamino]thiourea has a molecular weight of 295.37 g/mol, XLogP of 3.27, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(5-naphthalen-1-ylfuran-2-yl)methylideneamino]thiourea is sourced from PubChem (CID 50885761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).