1-(3,4-dichlorophenyl)-3-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]urea

C16H12Cl2N4OS2 — CID 1335373

IUPAC1-(3,4-dichlorophenyl)-3-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)Nc1nnc(CSc2ccccc2)s1
InChIInChI=1S/C16H12Cl2N4OS2/c17-12-7-6-10(8-13(12)18)19-15(23)20-16-22-21-14(25-16)9-24-11-4-2-1-3-5-11/h1-8H,9H2,(H2,19,20,22,23)
InChIKeyILHQRESKWWJZMR-UHFFFAOYSA-N
MW411.34 g/mol
LogP5.78
Rot. Bonds5

About 1-(3,4-dichlorophenyl)-3-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]urea

1-(3,4-dichlorophenyl)-3-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]urea (PubChem CID 1335373) has the molecular formula C16H12Cl2N4OS2 and a molecular weight of 411.34 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]urea
PubChem CID1335373
Molecular FormulaC16H12Cl2N4OS2
Molecular Weight411.34 g/mol
Exact Mass409.98
IUPAC Name1-(3,4-dichlorophenyl)-3-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)Nc1nnc(CSc2ccccc2)s1
InChIInChI=1S/C16H12Cl2N4OS2/c17-12-7-6-10(8-13(12)18)19-15(23)20-16-22-21-14(25-16)9-24-11-4-2-1-3-5-11/h1-8H,9H2,(H2,19,20,22,23)
InChIKeyILHQRESKWWJZMR-UHFFFAOYSA-N
XLogP5.78
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.34
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]urea (CID 1335373) is 1-(3,4-dichlorophenyl)-3-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]urea is O=C(Nc1ccc(Cl)c(Cl)c1)Nc1nnc(CSc2ccccc2)s1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is ILHQRESKWWJZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N4OS2/c17-12-7-6-10(8-13(12)18)19-15(23)20-16-22-21-14(25-16)9-24-11-4-2-1-3-5-11/h1-8H,9H2,(H2,19,20,22,23).
What are the key properties of 1-(3,4-dichlorophenyl)-3-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]urea?
1-(3,4-dichlorophenyl)-3-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 411.34 g/mol, XLogP of 5.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 1335373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).