1-(4-fluorophenyl)-3-[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]thiourea

C13H8FN5O3S2 — CID 162658771

IUPAC1-(4-fluorophenyl)-3-[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]thiourea
SMILESO=[N+]([O-])c1ccc(-c2nnc(NC(=S)Nc3ccc(F)cc3)s2)o1
InChIInChI=1S/C13H8FN5O3S2/c14-7-1-3-8(4-2-7)15-12(23)16-13-18-17-11(24-13)9-5-6-10(22-9)19(20)21/h1-6H,(H2,15,16,18,23)
InChIKeyHDQHMZWYSJUDQT-UHFFFAOYSA-N
MW365.37 g/mol
LogP3.65
Rot. Bonds4

About 1-(4-fluorophenyl)-3-[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]thiourea

1-(4-fluorophenyl)-3-[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]thiourea (PubChem CID 162658771) has the molecular formula C13H8FN5O3S2 and a molecular weight of 365.37 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]thiourea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]thiourea
PubChem CID162658771
Molecular FormulaC13H8FN5O3S2
Molecular Weight365.37 g/mol
Exact Mass365.01
IUPAC Name1-(4-fluorophenyl)-3-[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]thiourea
SMILESO=[N+]([O-])c1ccc(-c2nnc(NC(=S)Nc3ccc(F)cc3)s2)o1
InChIInChI=1S/C13H8FN5O3S2/c14-7-1-3-8(4-2-7)15-12(23)16-13-18-17-11(24-13)9-5-6-10(22-9)19(20)21/h1-6H,(H2,15,16,18,23)
InChIKeyHDQHMZWYSJUDQT-UHFFFAOYSA-N
XLogP3.65
TPSA106.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.37
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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)-3-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]urea
CID 3150913
1-[5-(Furan-2-yl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)urea
CID 921409
2-(5-Nitrofuran-2-yl)-5-(4-phenylpiperazin-1-yl)-1,3,4-thiadiazole
CID 11371737
Mt KARI-IN-2
CID 162652039
N-[5-(5-Nitro-2-furyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 17405
1-(5-Furan-2-yl-[1,3,4]thiadiazol-2-yl)-3-(2-methoxy-phenyl)-urea
CID 948450
1-(3,4-Difluorophenyl)-3-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]urea
CID 166962679
Cambridge id 6372899
CID 1335408
5-[4-[(E)-(5-nitro-2-furyl)methyleneamino]phenyl]-N-(p-tolyl)-1,3,4-thiadiazol-2-amine
CID 16727625
N-methyl-5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-amine
CID 23797002
1-(2-Fluorophenyl)-3-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]urea
CID 949182
N-(2-fluorophenyl)-5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,3,4-thiadiazol-2-amine
CID 16588935

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]thiourea?
The IUPAC name of 1-(4-fluorophenyl)-3-[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]thiourea (CID 162658771) is 1-(4-fluorophenyl)-3-[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]thiourea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]thiourea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]thiourea is O=[N+]([O-])c1ccc(-c2nnc(NC(=S)Nc3ccc(F)cc3)s2)o1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]thiourea?
The InChIKey is HDQHMZWYSJUDQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8FN5O3S2/c14-7-1-3-8(4-2-7)15-12(23)16-13-18-17-11(24-13)9-5-6-10(22-9)19(20)21/h1-6H,(H2,15,16,18,23).
What are the key properties of 1-(4-fluorophenyl)-3-[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]thiourea?
1-(4-fluorophenyl)-3-[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]thiourea has a molecular weight of 365.37 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]thiourea is sourced from PubChem (CID 162658771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).