1-(3,4-dichlorophenyl)-3-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)urea

C17H12Cl2N4O2S2 — CID 41017460

IUPAC1-(3,4-dichlorophenyl)-3-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)urea
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)Nc1nnc(SCC(=O)c2ccccc2)s1
InChIInChI=1S/C17H12Cl2N4O2S2/c18-12-7-6-11(8-13(12)19)20-15(25)21-16-22-23-17(27-16)26-9-14(24)10-4-2-1-3-5-10/h1-8H,9H2,(H2,20,21,22,25)
InChIKeyMDURIECZCPCGOC-UHFFFAOYSA-N
MW439.35 g/mol
LogP5.46
Rot. Bonds6

About 1-(3,4-dichlorophenyl)-3-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)urea

1-(3,4-dichlorophenyl)-3-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)urea (PubChem CID 41017460) has the molecular formula C17H12Cl2N4O2S2 and a molecular weight of 439.35 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)urea.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)urea
PubChem CID41017460
Molecular FormulaC17H12Cl2N4O2S2
Molecular Weight439.35 g/mol
Exact Mass437.98
IUPAC Name1-(3,4-dichlorophenyl)-3-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)urea
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)Nc1nnc(SCC(=O)c2ccccc2)s1
InChIInChI=1S/C17H12Cl2N4O2S2/c18-12-7-6-11(8-13(12)19)20-15(25)21-16-22-23-17(27-16)26-9-14(24)10-4-2-1-3-5-10/h1-8H,9H2,(H2,20,21,22,25)
InChIKeyMDURIECZCPCGOC-UHFFFAOYSA-N
XLogP5.46
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.35
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dichlorophenyl)-3-[5-(2-hydroxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea
CID 7587689
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3,4-dichlorophenyl)acetamide
CID 3424280
N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 4276006
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanone
CID 2487356
1-(3,4-dichlorophenyl)-3-[5-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]urea
CID 41017476
(E)-3-(2,4-dichlorophenyl)-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 6192126
2-(4-chloro-3-methylphenoxy)-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 4699622
N-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 40833307
methyl 2-[[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 41017055
2-[[5-[(3-methylphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 61283964
N-(3,4-dichlorophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 23821210
N-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 40833169

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)urea?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)urea (CID 41017460) is 1-(3,4-dichlorophenyl)-3-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)urea.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)urea?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)urea is O=C(Nc1ccc(Cl)c(Cl)c1)Nc1nnc(SCC(=O)c2ccccc2)s1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)urea?
The InChIKey is MDURIECZCPCGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2N4O2S2/c18-12-7-6-11(8-13(12)19)20-15(25)21-16-22-23-17(27-16)26-9-14(24)10-4-2-1-3-5-10/h1-8H,9H2,(H2,20,21,22,25).
What are the key properties of 1-(3,4-dichlorophenyl)-3-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)urea?
1-(3,4-dichlorophenyl)-3-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)urea has a molecular weight of 439.35 g/mol, XLogP of 5.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)urea is sourced from PubChem (CID 41017460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).