1-[(E)-(5-naphthalen-1-ylfuran-2-yl)methylideneamino]-3-phenylthiourea

C22H17N3OS — CID 6870116

IUPAC1-[(E)-(5-naphthalen-1-ylfuran-2-yl)methylideneamino]-3-phenylthiourea
SMILESS=C(N/N=C/c1ccc(-c2cccc3ccccc23)o1)Nc1ccccc1
InChIInChI=1S/C22H17N3OS/c27-22(24-17-9-2-1-3-10-17)25-23-15-18-13-14-21(26-18)20-12-6-8-16-7-4-5-11-19(16)20/h1-15H,(H2,24,25,27)/b23-15+
InChIKeyPXKARDZZUVNGJX-HZHRSRAPSA-N
MW371.47 g/mol
LogP5.42
Rot. Bonds4

About 1-[(E)-(5-naphthalen-1-ylfuran-2-yl)methylideneamino]-3-phenylthiourea

1-[(E)-(5-naphthalen-1-ylfuran-2-yl)methylideneamino]-3-phenylthiourea (PubChem CID 6870116) has the molecular formula C22H17N3OS and a molecular weight of 371.47 g/mol. Its IUPAC name is 1-[(E)-(5-naphthalen-1-ylfuran-2-yl)methylideneamino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(E)-(5-naphthalen-1-ylfuran-2-yl)methylideneamino]-3-phenylthiourea
PubChem CID6870116
Molecular FormulaC22H17N3OS
Molecular Weight371.47 g/mol
Exact Mass371.11
IUPAC Name1-[(E)-(5-naphthalen-1-ylfuran-2-yl)methylideneamino]-3-phenylthiourea
SMILESS=C(N/N=C/c1ccc(-c2cccc3ccccc23)o1)Nc1ccccc1
InChIInChI=1S/C22H17N3OS/c27-22(24-17-9-2-1-3-10-17)25-23-15-18-13-14-21(26-18)20-12-6-8-16-7-4-5-11-19(16)20/h1-15H,(H2,24,25,27)/b23-15+
InChIKeyPXKARDZZUVNGJX-HZHRSRAPSA-N
XLogP5.42
TPSA49.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.47
LogP ≤ 55.42
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

1-[[5-(2-chlorophenyl)furan-2-yl]methylideneamino]-3-phenylthiourea
CID 1101255
1-[[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-3-phenylthiourea
CID 3104270
[(Z)-(5-naphthalen-1-ylfuran-2-yl)methylideneamino]urea
CID 30105868
1-[(Z)-naphthalen-1-ylmethylideneamino]-3-phenylthiourea
CID 5417284
1-(4-methylphenyl)-3-[(5-phenylfuran-2-yl)methylideneamino]thiourea
CID 4046043
1-[(2-hydroxynaphthalen-1-yl)methylideneamino]-3-phenylthiourea
CID 932713
1-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]-3-phenylthiourea
CID 1209484
1-[(E)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-phenylthiourea
CID 56693861
methyl 2-[5-[(phenylcarbamoylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 4271764
1-[(4,5-dibromofuran-2-yl)methylideneamino]-3-phenylthiourea
CID 1282032
1-[[5-(2-chlorophenyl)furan-2-yl]methylideneamino]-3-(2-hydroxyethyl)thiourea
CID 154432661
1-[[5-(2-cyanophenyl)furan-2-yl]methylideneamino]-3-phenylurea
CID 958480

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(5-naphthalen-1-ylfuran-2-yl)methylideneamino]-3-phenylthiourea?
The IUPAC name of 1-[(E)-(5-naphthalen-1-ylfuran-2-yl)methylideneamino]-3-phenylthiourea (CID 6870116) is 1-[(E)-(5-naphthalen-1-ylfuran-2-yl)methylideneamino]-3-phenylthiourea.
What is the SMILES notation for 1-[(E)-(5-naphthalen-1-ylfuran-2-yl)methylideneamino]-3-phenylthiourea?
The canonical SMILES for 1-[(E)-(5-naphthalen-1-ylfuran-2-yl)methylideneamino]-3-phenylthiourea is S=C(N/N=C/c1ccc(-c2cccc3ccccc23)o1)Nc1ccccc1.
What is the InChIKey of 1-[(E)-(5-naphthalen-1-ylfuran-2-yl)methylideneamino]-3-phenylthiourea?
The InChIKey is PXKARDZZUVNGJX-HZHRSRAPSA-N. The full InChI is InChI=1S/C22H17N3OS/c27-22(24-17-9-2-1-3-10-17)25-23-15-18-13-14-21(26-18)20-12-6-8-16-7-4-5-11-19(16)20/h1-15H,(H2,24,25,27)/b23-15+.
What are the key properties of 1-[(E)-(5-naphthalen-1-ylfuran-2-yl)methylideneamino]-3-phenylthiourea?
1-[(E)-(5-naphthalen-1-ylfuran-2-yl)methylideneamino]-3-phenylthiourea has a molecular weight of 371.47 g/mol, XLogP of 5.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(5-naphthalen-1-ylfuran-2-yl)methylideneamino]-3-phenylthiourea is sourced from PubChem (CID 6870116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).