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

C17H22N4O3S2 — CID 7587686

IUPAC1-(3,4-dimethylphenyl)-3-[5-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]urea
SMILESCc1ccc(NC(=O)Nc2nnc(SCCC3OCCCO3)s2)cc1C
InChIInChI=1S/C17H22N4O3S2/c1-11-4-5-13(10-12(11)2)18-15(22)19-16-20-21-17(26-16)25-9-6-14-23-7-3-8-24-14/h4-5,10,14H,3,6-9H2,1-2H3,(H2,18,19,20,22)
InChIKeyQVHUFVANZNXDLP-UHFFFAOYSA-N
MW394.52 g/mol
LogP4.04
Rot. Bonds6

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

1-(3,4-dimethylphenyl)-3-[5-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]urea (PubChem CID 7587686) has the molecular formula C17H22N4O3S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-3-[5-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-3-[5-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]urea
PubChem CID7587686
Molecular FormulaC17H22N4O3S2
Molecular Weight394.52 g/mol
Exact Mass394.11
IUPAC Name1-(3,4-dimethylphenyl)-3-[5-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]urea
SMILESCc1ccc(NC(=O)Nc2nnc(SCCC3OCCCO3)s2)cc1C
InChIInChI=1S/C17H22N4O3S2/c1-11-4-5-13(10-12(11)2)18-15(22)19-16-20-21-17(26-16)25-9-6-14-23-7-3-8-24-14/h4-5,10,14H,3,6-9H2,1-2H3,(H2,18,19,20,22)
InChIKeyQVHUFVANZNXDLP-UHFFFAOYSA-N
XLogP4.04
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 54.04
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-dichlorophenyl)-3-[5-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]urea
CID 41017476
1-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethylphenyl)urea
CID 7587652
1-(3,4-dimethylphenyl)-3-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)urea
CID 7587571
1-(4-chlorophenyl)-3-[5-(1,3-dioxolan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea
CID 7587568
ethyl (2S)-2-[[5-[(3,4-dimethylphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-3-oxobutanoate
CID 7587650
1-(3,4-dichlorophenyl)-3-[5-(2-hydroxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea
CID 7587689
1-(4-chlorophenyl)-3-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea
CID 7587491
1-(3,4-dimethylphenyl)-3-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]urea
CID 931488
2-[[5-[(4-fluorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 7385232
N-[(3,4-dimethylphenyl)carbamoyl]-2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 9475840
3-(3,5-dichlorophenyl)-1-[5-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-methylurea
CID 110190025
1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-methylphenyl)urea
CID 2476754

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-3-[5-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-(3,4-dimethylphenyl)-3-[5-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]urea (CID 7587686) is 1-(3,4-dimethylphenyl)-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-dimethylphenyl)-3-[5-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-(3,4-dimethylphenyl)-3-[5-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]urea is Cc1ccc(NC(=O)Nc2nnc(SCCC3OCCCO3)s2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-3-[5-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is QVHUFVANZNXDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S2/c1-11-4-5-13(10-12(11)2)18-15(22)19-16-20-21-17(26-16)25-9-6-14-23-7-3-8-24-14/h4-5,10,14H,3,6-9H2,1-2H3,(H2,18,19,20,22).
What are the key properties of 1-(3,4-dimethylphenyl)-3-[5-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]urea?
1-(3,4-dimethylphenyl)-3-[5-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 394.52 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-3-[5-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 7587686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).