1-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-3-(4-chlorophenyl)urea

C16H13ClN4OS2 — CID 46249565

IUPAC1-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-3-(4-chlorophenyl)urea
SMILESO=C(Nc1ccc(Cl)cc1)Nc1nc(SCc2ccccc2)ns1
InChIInChI=1S/C16H13ClN4OS2/c17-12-6-8-13(9-7-12)18-14(22)19-15-20-16(21-24-15)23-10-11-4-2-1-3-5-11/h1-9H,10H2,(H2,18,19,20,21,22)
InChIKeyKEXFEPRDSWTKQZ-UHFFFAOYSA-N
MW376.89 g/mol
LogP5.13
Rot. Bonds5

About 1-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-3-(4-chlorophenyl)urea

1-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-3-(4-chlorophenyl)urea (PubChem CID 46249565) has the molecular formula C16H13ClN4OS2 and a molecular weight of 376.89 g/mol. Its IUPAC name is 1-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-3-(4-chlorophenyl)urea.

Molecular Properties

Compound Name1-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-3-(4-chlorophenyl)urea
PubChem CID46249565
Molecular FormulaC16H13ClN4OS2
Molecular Weight376.89 g/mol
Exact Mass376.02
IUPAC Name1-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-3-(4-chlorophenyl)urea
SMILESO=C(Nc1ccc(Cl)cc1)Nc1nc(SCc2ccccc2)ns1
InChIInChI=1S/C16H13ClN4OS2/c17-12-6-8-13(9-7-12)18-14(22)19-15-20-16(21-24-15)23-10-11-4-2-1-3-5-11/h1-9H,10H2,(H2,18,19,20,21,22)
InChIKeyKEXFEPRDSWTKQZ-UHFFFAOYSA-N
XLogP5.13
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.89
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-3-[5-[(4-chlorophenyl)methylsulfanyl]furan-2-yl]-2-cyanoprop-2-enamide
CID 171333578
N-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-3-bromobenzamide
CID 2472346
N-benzyl-3-benzylsulfanyl-1,2,4-thiadiazol-5-amine
CID 110826182
1-[(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)carbamoyl]piperidine-4-carboxylic acid
CID 122086950
1-(4-fluorophenyl)-3-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)urea
CID 3671778
N-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-3-methoxybenzamide
CID 25476563
1-phenyl-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea
CID 10803880
1-(4-fluorophenyl)-3-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)urea
CID 3765876
3-[3-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)carbamoylamino]phenyl]propanoic acid
CID 122086964
2-[(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-(4-fluorophenyl)ethanone
CID 110825478
1-[4-(4-benzylphenyl)-1,3-thiazol-2-yl]-3-(4-chlorophenyl)urea
CID 121080622
(3S)-N-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 41308287

Frequently Asked Questions

What is the IUPAC name of 1-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-3-(4-chlorophenyl)urea?
The IUPAC name of 1-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-3-(4-chlorophenyl)urea (CID 46249565) is 1-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-3-(4-chlorophenyl)urea.
What is the SMILES notation for 1-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-3-(4-chlorophenyl)urea?
The canonical SMILES for 1-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-3-(4-chlorophenyl)urea is O=C(Nc1ccc(Cl)cc1)Nc1nc(SCc2ccccc2)ns1.
What is the InChIKey of 1-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-3-(4-chlorophenyl)urea?
The InChIKey is KEXFEPRDSWTKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4OS2/c17-12-6-8-13(9-7-12)18-14(22)19-15-20-16(21-24-15)23-10-11-4-2-1-3-5-11/h1-9H,10H2,(H2,18,19,20,21,22).
What are the key properties of 1-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-3-(4-chlorophenyl)urea?
1-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-3-(4-chlorophenyl)urea has a molecular weight of 376.89 g/mol, XLogP of 5.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-3-(4-chlorophenyl)urea is sourced from PubChem (CID 46249565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).