1-(4-chlorophenyl)-3-[5-(1,3-dioxolan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea

C13H13ClN4O3S2 — CID 7587568

IUPAC1-(4-chlorophenyl)-3-[5-(1,3-dioxolan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea
SMILESO=C(Nc1ccc(Cl)cc1)Nc1nnc(SCC2OCCO2)s1
InChIInChI=1S/C13H13ClN4O3S2/c14-8-1-3-9(4-2-8)15-11(19)16-12-17-18-13(23-12)22-7-10-20-5-6-21-10/h1-4,10H,5-7H2,(H2,15,16,17,19)
InChIKeyKOJMXNKKXAXHNI-UHFFFAOYSA-N
MW372.86 g/mol
LogP3.30
Rot. Bonds5

About 1-(4-chlorophenyl)-3-[5-(1,3-dioxolan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea

1-(4-chlorophenyl)-3-[5-(1,3-dioxolan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea (PubChem CID 7587568) has the molecular formula C13H13ClN4O3S2 and a molecular weight of 372.86 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[5-(1,3-dioxolan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[5-(1,3-dioxolan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea
PubChem CID7587568
Molecular FormulaC13H13ClN4O3S2
Molecular Weight372.86 g/mol
Exact Mass372.01
IUPAC Name1-(4-chlorophenyl)-3-[5-(1,3-dioxolan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea
SMILESO=C(Nc1ccc(Cl)cc1)Nc1nnc(SCC2OCCO2)s1
InChIInChI=1S/C13H13ClN4O3S2/c14-8-1-3-9(4-2-8)15-11(19)16-12-17-18-13(23-12)22-7-10-20-5-6-21-10/h1-4,10H,5-7H2,(H2,15,16,17,19)
InChIKeyKOJMXNKKXAXHNI-UHFFFAOYSA-N
XLogP3.30
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.86
LogP ≤ 53.30
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-(4-chlorophenyl)-3-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea
CID 7587491
methyl 2-[[5-[(4-chlorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 7587522
1-(4-chlorophenyl)-3-[5-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea
CID 7587518
1-(3,4-dimethylphenyl)-3-[5-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]urea
CID 7587686
2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-chlorophenyl)acetamide
CID 7385409
1-(4-chlorophenyl)-3-(5-cyclopentyl-1,3,4-thiadiazol-2-yl)urea
CID 808855
(2R)-2-[[5-[(4-chlorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
CID 7587542
1-(3,4-dichlorophenyl)-3-[5-(2-hydroxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea
CID 7587689
2-[[5-[(4-fluorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 7385232
1-(4-chlorophenyl)-3-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)urea
CID 22509963
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea
CID 154574349

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[5-(1,3-dioxolan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[5-(1,3-dioxolan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea (CID 7587568) is 1-(4-chlorophenyl)-3-[5-(1,3-dioxolan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[5-(1,3-dioxolan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[5-(1,3-dioxolan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea is O=C(Nc1ccc(Cl)cc1)Nc1nnc(SCC2OCCO2)s1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[5-(1,3-dioxolan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is KOJMXNKKXAXHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O3S2/c14-8-1-3-9(4-2-8)15-11(19)16-12-17-18-13(23-12)22-7-10-20-5-6-21-10/h1-4,10H,5-7H2,(H2,15,16,17,19).
What are the key properties of 1-(4-chlorophenyl)-3-[5-(1,3-dioxolan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea?
1-(4-chlorophenyl)-3-[5-(1,3-dioxolan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 372.86 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[5-(1,3-dioxolan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 7587568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).