1-benzyl-3-[(Z)-furan-2-ylmethylideneamino]thiourea

C13H13N3OS — CID 5415725

IUPAC1-benzyl-3-[(Z)-furan-2-ylmethylideneamino]thiourea
SMILESS=C(NCc1ccccc1)N/N=C\c1ccco1
InChIInChI=1S/C13H13N3OS/c18-13(14-9-11-5-2-1-3-6-11)16-15-10-12-7-4-8-17-12/h1-8,10H,9H2,(H2,14,16,18)/b15-10-
InChIKeyLQMXJFOEHBXEQH-GDNBJRDFSA-N
MW259.33 g/mol
LogP2.28
Rot. Bonds4

About 1-benzyl-3-[(Z)-furan-2-ylmethylideneamino]thiourea

1-benzyl-3-[(Z)-furan-2-ylmethylideneamino]thiourea (PubChem CID 5415725) has the molecular formula C13H13N3OS and a molecular weight of 259.33 g/mol. Its IUPAC name is 1-benzyl-3-[(Z)-furan-2-ylmethylideneamino]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[(Z)-furan-2-ylmethylideneamino]thiourea
PubChem CID5415725
Molecular FormulaC13H13N3OS
Molecular Weight259.33 g/mol
Exact Mass259.08
IUPAC Name1-benzyl-3-[(Z)-furan-2-ylmethylideneamino]thiourea
SMILESS=C(NCc1ccccc1)N/N=C\c1ccco1
InChIInChI=1S/C13H13N3OS/c18-13(14-9-11-5-2-1-3-6-11)16-15-10-12-7-4-8-17-12/h1-8,10H,9H2,(H2,14,16,18)/b15-10-
InChIKeyLQMXJFOEHBXEQH-GDNBJRDFSA-N
XLogP2.28
TPSA49.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 52.28
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-[(4-fluorophenyl)methyl]-3-[(Z)-furan-2-ylmethylideneamino]thiourea
CID 8870289
1-[(Z)-furan-2-ylmethylideneamino]-3-methylthiourea
CID 5423286
1-benzyl-3-[(5-phenylsulfanylfuran-2-yl)methylideneamino]thiourea
CID 1209462
1-benzyl-3-[(E)-(5-phenylsulfanylfuran-2-yl)methylideneamino]thiourea
CID 6875381
1-benzyl-3-(ethylideneamino)thiourea
CID 171138414
[(E)-furan-2-ylmethylideneamino]carbamic acid
CID 23219991
1-(furan-2-ylmethylideneamino)-3-(3-methoxypropyl)thiourea
CID 2826687
1-benzyl-3-[(E)-(2,6-dichlorophenyl)methylideneamino]thiourea
CID 110337009
1-benzyl-3-[(Z)-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]thiourea
CID 9392472
(1E)-1-(furan-2-ylmethylidene)-3-[(E)-furan-2-ylmethylideneamino]thiourea
CID 127261639
1-benzyl-3-[(2,4-dihydroxyphenyl)methylideneamino]thiourea
CID 3445356
1-(furan-2-ylmethyl)-3-[(E)-(2-hydroxyphenyl)methylideneamino]thiourea
CID 135643822

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(Z)-furan-2-ylmethylideneamino]thiourea?
The IUPAC name of 1-benzyl-3-[(Z)-furan-2-ylmethylideneamino]thiourea (CID 5415725) is 1-benzyl-3-[(Z)-furan-2-ylmethylideneamino]thiourea.
What is the SMILES notation for 1-benzyl-3-[(Z)-furan-2-ylmethylideneamino]thiourea?
The canonical SMILES for 1-benzyl-3-[(Z)-furan-2-ylmethylideneamino]thiourea is S=C(NCc1ccccc1)N/N=C\c1ccco1.
What is the InChIKey of 1-benzyl-3-[(Z)-furan-2-ylmethylideneamino]thiourea?
The InChIKey is LQMXJFOEHBXEQH-GDNBJRDFSA-N. The full InChI is InChI=1S/C13H13N3OS/c18-13(14-9-11-5-2-1-3-6-11)16-15-10-12-7-4-8-17-12/h1-8,10H,9H2,(H2,14,16,18)/b15-10-.
What are the key properties of 1-benzyl-3-[(Z)-furan-2-ylmethylideneamino]thiourea?
1-benzyl-3-[(Z)-furan-2-ylmethylideneamino]thiourea has a molecular weight of 259.33 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(Z)-furan-2-ylmethylideneamino]thiourea is sourced from PubChem (CID 5415725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).