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

C16H18Cl2N4O3S2 — CID 110190025

IUPAC3-(3,5-dichlorophenyl)-1-[5-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-methylurea
SMILESCN(C(=O)Nc1cc(Cl)cc(Cl)c1)c1nnc(SCCC2OCCCO2)s1
InChIInChI=1S/C16H18Cl2N4O3S2/c1-22(14(23)19-12-8-10(17)7-11(18)9-12)15-20-21-16(27-15)26-6-3-13-24-4-2-5-25-13/h7-9,13H,2-6H2,1H3,(H,19,23)
InChIKeyNLTXVFVOWODDEU-UHFFFAOYSA-N
MW449.39 g/mol
LogP4.76
Rot. Bonds6

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

3-(3,5-dichlorophenyl)-1-[5-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-methylurea (PubChem CID 110190025) has the molecular formula C16H18Cl2N4O3S2 and a molecular weight of 449.39 g/mol. Its IUPAC name is 3-(3,5-dichlorophenyl)-1-[5-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-methylurea.

Molecular Properties

Compound Name3-(3,5-dichlorophenyl)-1-[5-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-methylurea
PubChem CID110190025
Molecular FormulaC16H18Cl2N4O3S2
Molecular Weight449.39 g/mol
Exact Mass448.02
IUPAC Name3-(3,5-dichlorophenyl)-1-[5-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-methylurea
SMILESCN(C(=O)Nc1cc(Cl)cc(Cl)c1)c1nnc(SCCC2OCCCO2)s1
InChIInChI=1S/C16H18Cl2N4O3S2/c1-22(14(23)19-12-8-10(17)7-11(18)9-12)15-20-21-16(27-15)26-6-3-13-24-4-2-5-25-13/h7-9,13H,2-6H2,1H3,(H,19,23)
InChIKeyNLTXVFVOWODDEU-UHFFFAOYSA-N
XLogP4.76
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.39
LogP ≤ 54.76
H-Bond Donors ≤ 51
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

5-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 66473765
1-(3,4-dichlorophenyl)-3-[5-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]urea
CID 41017476
1-(3,4-dimethylphenyl)-3-[5-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]urea
CID 7587686
3,5-diacetamido-N-[2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3-benzothiazol-6-yl]benzamide
CID 3858800
1-(4-chlorophenyl)-3-[5-(1,3-dioxolan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea
CID 7587568
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3,5-dichlorophenyl)acetamide
CID 972432
N-[2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3-benzothiazol-6-yl]-2-formamido-4-methylsulfanylbutanamide
CID 3868979
3-(3,5-dichlorophenyl)-1-methyl-1-(morpholin-2-ylmethyl)urea
CID 107654250
1-[2-(aminomethyl)cyclopentyl]-3-(3,5-dichlorophenyl)-1-methylurea
CID 107654170
N-(2-aminophenyl)-3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 63738165
1-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3,3-trimethylurea
CID 54497622
3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanehydrazide
CID 63737003

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichlorophenyl)-1-[5-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-methylurea?
The IUPAC name of 3-(3,5-dichlorophenyl)-1-[5-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-methylurea (CID 110190025) is 3-(3,5-dichlorophenyl)-1-[5-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-methylurea.
What is the SMILES notation for 3-(3,5-dichlorophenyl)-1-[5-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-methylurea?
The canonical SMILES for 3-(3,5-dichlorophenyl)-1-[5-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-methylurea is CN(C(=O)Nc1cc(Cl)cc(Cl)c1)c1nnc(SCCC2OCCCO2)s1.
What is the InChIKey of 3-(3,5-dichlorophenyl)-1-[5-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-methylurea?
The InChIKey is NLTXVFVOWODDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl2N4O3S2/c1-22(14(23)19-12-8-10(17)7-11(18)9-12)15-20-21-16(27-15)26-6-3-13-24-4-2-5-25-13/h7-9,13H,2-6H2,1H3,(H,19,23).
What are the key properties of 3-(3,5-dichlorophenyl)-1-[5-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-methylurea?
3-(3,5-dichlorophenyl)-1-[5-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-methylurea has a molecular weight of 449.39 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dichlorophenyl)-1-[5-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-methylurea is sourced from PubChem (CID 110190025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).