1-benzyl-3-[(E)-(5-phenylsulfanylfuran-2-yl)methylideneamino]thiourea

C19H17N3OS2 — CID 6875381

IUPAC1-benzyl-3-[(E)-(5-phenylsulfanylfuran-2-yl)methylideneamino]thiourea
SMILESS=C(NCc1ccccc1)N/N=C/c1ccc(Sc2ccccc2)o1
InChIInChI=1S/C19H17N3OS2/c24-19(20-13-15-7-3-1-4-8-15)22-21-14-16-11-12-18(23-16)25-17-9-5-2-6-10-17/h1-12,14H,13H2,(H2,20,22,24)/b21-14+
InChIKeyKAFYRBQKOZKKRY-KGENOOAVSA-N
MW367.50 g/mol
LogP4.43
Rot. Bonds6

About 1-benzyl-3-[(E)-(5-phenylsulfanylfuran-2-yl)methylideneamino]thiourea

1-benzyl-3-[(E)-(5-phenylsulfanylfuran-2-yl)methylideneamino]thiourea (PubChem CID 6875381) has the molecular formula C19H17N3OS2 and a molecular weight of 367.50 g/mol. Its IUPAC name is 1-benzyl-3-[(E)-(5-phenylsulfanylfuran-2-yl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[(E)-(5-phenylsulfanylfuran-2-yl)methylideneamino]thiourea
PubChem CID6875381
Molecular FormulaC19H17N3OS2
Molecular Weight367.50 g/mol
Exact Mass367.08
IUPAC Name1-benzyl-3-[(E)-(5-phenylsulfanylfuran-2-yl)methylideneamino]thiourea
SMILESS=C(NCc1ccccc1)N/N=C/c1ccc(Sc2ccccc2)o1
InChIInChI=1S/C19H17N3OS2/c24-19(20-13-15-7-3-1-4-8-15)22-21-14-16-11-12-18(23-16)25-17-9-5-2-6-10-17/h1-12,14H,13H2,(H2,20,22,24)/b21-14+
InChIKeyKAFYRBQKOZKKRY-KGENOOAVSA-N
XLogP4.43
TPSA49.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 54.43
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-benzyl-3-[(5-phenylsulfanylfuran-2-yl)methylideneamino]thiourea
CID 1209462
2-phenyl-N-[(Z)-(5-phenylsulfanylfuran-2-yl)methylideneamino]acetamide
CID 126006396
1-benzyl-3-[(Z)-furan-2-ylmethylideneamino]thiourea
CID 5415725
[(E)-(5-phenylsulfanylfuran-2-yl)methylideneamino]urea
CID 5426367
1-benzyl-3-[(Z)-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]thiourea
CID 9392472
1-methyl-3-[(E)-[5-(4-methylphenyl)sulfanylfuran-2-yl]methylideneamino]thiourea
CID 6176056
N-[(Z)-(5-phenylsulfanylfuran-2-yl)methylideneamino]benzamide
CID 94845215
1-benzyl-3-(ethylideneamino)thiourea
CID 171138414
2-(2-nitrophenyl)-N-[(5-phenylsulfanylfuran-2-yl)methylideneamino]acetamide
CID 3615840
1-[(4-methoxyphenyl)methyl]-3-[(Z)-(5-methylfuran-2-yl)methylideneamino]thiourea
CID 9176344
1-benzyl-3-[(E)-(2,6-dichlorophenyl)methylideneamino]thiourea
CID 110337009
3-methoxy-N-[(Z)-(5-phenylsulfanylfuran-2-yl)methylideneamino]naphthalene-2-carboxamide
CID 6059252

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(E)-(5-phenylsulfanylfuran-2-yl)methylideneamino]thiourea?
The IUPAC name of 1-benzyl-3-[(E)-(5-phenylsulfanylfuran-2-yl)methylideneamino]thiourea (CID 6875381) is 1-benzyl-3-[(E)-(5-phenylsulfanylfuran-2-yl)methylideneamino]thiourea.
What is the SMILES notation for 1-benzyl-3-[(E)-(5-phenylsulfanylfuran-2-yl)methylideneamino]thiourea?
The canonical SMILES for 1-benzyl-3-[(E)-(5-phenylsulfanylfuran-2-yl)methylideneamino]thiourea is S=C(NCc1ccccc1)N/N=C/c1ccc(Sc2ccccc2)o1.
What is the InChIKey of 1-benzyl-3-[(E)-(5-phenylsulfanylfuran-2-yl)methylideneamino]thiourea?
The InChIKey is KAFYRBQKOZKKRY-KGENOOAVSA-N. The full InChI is InChI=1S/C19H17N3OS2/c24-19(20-13-15-7-3-1-4-8-15)22-21-14-16-11-12-18(23-16)25-17-9-5-2-6-10-17/h1-12,14H,13H2,(H2,20,22,24)/b21-14+.
What are the key properties of 1-benzyl-3-[(E)-(5-phenylsulfanylfuran-2-yl)methylideneamino]thiourea?
1-benzyl-3-[(E)-(5-phenylsulfanylfuran-2-yl)methylideneamino]thiourea has a molecular weight of 367.50 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(E)-(5-phenylsulfanylfuran-2-yl)methylideneamino]thiourea is sourced from PubChem (CID 6875381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).