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

C15H16Cl2N4O3S2 — CID 41017476

IUPAC1-(3,4-dichlorophenyl)-3-[5-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]urea
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)Nc1nnc(SCCC2OCCCO2)s1
InChIInChI=1S/C15H16Cl2N4O3S2/c16-10-3-2-9(8-11(10)17)18-13(22)19-14-20-21-15(26-14)25-7-4-12-23-5-1-6-24-12/h2-3,8,12H,1,4-7H2,(H2,18,19,20,22)
InChIKeyNZCTWARXZYYVQT-UHFFFAOYSA-N
MW435.36 g/mol
LogP4.73
Rot. Bonds6

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

1-(3,4-dichlorophenyl)-3-[5-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]urea (PubChem CID 41017476) has the molecular formula C15H16Cl2N4O3S2 and a molecular weight of 435.36 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-[5-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-[5-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]urea
PubChem CID41017476
Molecular FormulaC15H16Cl2N4O3S2
Molecular Weight435.36 g/mol
Exact Mass434.00
IUPAC Name1-(3,4-dichlorophenyl)-3-[5-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]urea
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)Nc1nnc(SCCC2OCCCO2)s1
InChIInChI=1S/C15H16Cl2N4O3S2/c16-10-3-2-9(8-11(10)17)18-13(22)19-14-20-21-15(26-14)25-7-4-12-23-5-1-6-24-12/h2-3,8,12H,1,4-7H2,(H2,18,19,20,22)
InChIKeyNZCTWARXZYYVQT-UHFFFAOYSA-N
XLogP4.73
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.36
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-dimethylphenyl)-3-[5-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]urea
CID 7587686
1-(3,4-dichlorophenyl)-3-[5-(2-hydroxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea
CID 7587689
1-(4-chlorophenyl)-3-[5-(1,3-dioxolan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea
CID 7587568
1-(3,4-dichlorophenyl)-3-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)urea
CID 41017460
1-(4-chlorophenyl)-3-[5-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea
CID 7587518
3-(3,5-dichlorophenyl)-1-[5-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-methylurea
CID 110190025
1-(4-chlorophenyl)-3-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea
CID 7587491
N-[2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3-benzothiazol-6-yl]thiadiazole-4-carboxamide
CID 5003490
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea
CID 154574349
5-cyclopropyl-N-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,2-oxazole-3-carboxamide
CID 121030030
N-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 40833307
2-[[5-[(4-fluorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 7385232

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-[5-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-[5-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]urea (CID 41017476) is 1-(3,4-dichlorophenyl)-3-[5-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-[5-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-[5-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]urea is O=C(Nc1ccc(Cl)c(Cl)c1)Nc1nnc(SCCC2OCCCO2)s1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-[5-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is NZCTWARXZYYVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl2N4O3S2/c16-10-3-2-9(8-11(10)17)18-13(22)19-14-20-21-15(26-14)25-7-4-12-23-5-1-6-24-12/h2-3,8,12H,1,4-7H2,(H2,18,19,20,22).
What are the key properties of 1-(3,4-dichlorophenyl)-3-[5-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]urea?
1-(3,4-dichlorophenyl)-3-[5-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 435.36 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-[5-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 41017476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).