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

C14H11N5O4S2 — CID 162652039

IUPAC1-(4-methoxyphenyl)-3-[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]thiourea
SMILESCOc1ccc(NC(=S)Nc2nnc(-c3ccc([N+](=O)[O-])o3)s2)cc1
InChIInChI=1S/C14H11N5O4S2/c1-22-9-4-2-8(3-5-9)15-13(24)16-14-18-17-12(25-14)10-6-7-11(23-10)19(20)21/h2-7H,1H3,(H2,15,16,18,24)
InChIKeyYEELHMPVDFYKPL-UHFFFAOYSA-N
MW377.41 g/mol
LogP3.52
Rot. Bonds5

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

1-(4-methoxyphenyl)-3-[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]thiourea (PubChem CID 162652039) has the molecular formula C14H11N5O4S2 and a molecular weight of 377.41 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]thiourea.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]thiourea
PubChem CID162652039
Molecular FormulaC14H11N5O4S2
Molecular Weight377.41 g/mol
Exact Mass377.03
IUPAC Name1-(4-methoxyphenyl)-3-[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]thiourea
SMILESCOc1ccc(NC(=S)Nc2nnc(-c3ccc([N+](=O)[O-])o3)s2)cc1
InChIInChI=1S/C14H11N5O4S2/c1-22-9-4-2-8(3-5-9)15-13(24)16-14-18-17-12(25-14)10-6-7-11(23-10)19(20)21/h2-7H,1H3,(H2,15,16,18,24)
InChIKeyYEELHMPVDFYKPL-UHFFFAOYSA-N
XLogP3.52
TPSA115.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.41
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-4
CID 162658771
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
1-(2-Fluorophenyl)-3-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]urea
CID 949182
N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-3-(2-nitroanilino)propanamide
CID 25505685
5-(2-Furanyl)-N-phenyl-1,3,4-thiadiazol-2-amine
CID 12593782
5-(5-Nitro-2-furyl)-N-phenyl-1,3,4-thiadiazol-2-amine
CID 233615

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]thiourea?
The IUPAC name of 1-(4-methoxyphenyl)-3-[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]thiourea (CID 162652039) is 1-(4-methoxyphenyl)-3-[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]thiourea.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]thiourea?
The canonical SMILES for 1-(4-methoxyphenyl)-3-[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]thiourea is COc1ccc(NC(=S)Nc2nnc(-c3ccc([N+](=O)[O-])o3)s2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]thiourea?
The InChIKey is YEELHMPVDFYKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5O4S2/c1-22-9-4-2-8(3-5-9)15-13(24)16-14-18-17-12(25-14)10-6-7-11(23-10)19(20)21/h2-7H,1H3,(H2,15,16,18,24).
What are the key properties of 1-(4-methoxyphenyl)-3-[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]thiourea?
1-(4-methoxyphenyl)-3-[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]thiourea has a molecular weight of 377.41 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]thiourea is sourced from PubChem (CID 162652039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).