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

C12H13ClN4O2S2 — CID 7587491

IUPAC1-(4-chlorophenyl)-3-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCOCCSc1nnc(NC(=O)Nc2ccc(Cl)cc2)s1
InChIInChI=1S/C12H13ClN4O2S2/c1-19-6-7-20-12-17-16-11(21-12)15-10(18)14-9-4-2-8(13)3-5-9/h2-5H,6-7H2,1H3,(H2,14,15,16,18)
InChIKeyYASUWMUFBUNZQU-UHFFFAOYSA-N
MW344.85 g/mol
LogP3.57
Rot. Bonds6

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

1-(4-chlorophenyl)-3-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea (PubChem CID 7587491) has the molecular formula C12H13ClN4O2S2 and a molecular weight of 344.85 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea
PubChem CID7587491
Molecular FormulaC12H13ClN4O2S2
Molecular Weight344.85 g/mol
Exact Mass344.02
IUPAC Name1-(4-chlorophenyl)-3-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCOCCSc1nnc(NC(=O)Nc2ccc(Cl)cc2)s1
InChIInChI=1S/C12H13ClN4O2S2/c1-19-6-7-20-12-17-16-11(21-12)15-10(18)14-9-4-2-8(13)3-5-9/h2-5H,6-7H2,1H3,(H2,14,15,16,18)
InChIKeyYASUWMUFBUNZQU-UHFFFAOYSA-N
XLogP3.57
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.85
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

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-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
(2R)-2-[[5-[(4-chlorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
CID 7587542
2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-chlorophenyl)acetamide
CID 7385409
methyl 2-[[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 41017055
1-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)urea
CID 7587123
(2S)-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-methylbutanamide
CID 7263166
1-(4-methylphenyl)-3-(5-prop-2-ynylsulfanyl-1,3,4-thiadiazol-2-yl)urea
CID 7385186
(2R)-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-phenylbutanamide
CID 2218642
2-[5-[(4-chlorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]-N-(4-methoxyphenyl)acetamide
CID 2895875

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea (CID 7587491) is 1-(4-chlorophenyl)-3-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea is COCCSc1nnc(NC(=O)Nc2ccc(Cl)cc2)s1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is YASUWMUFBUNZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O2S2/c1-19-6-7-20-12-17-16-11(21-12)15-10(18)14-9-4-2-8(13)3-5-9/h2-5H,6-7H2,1H3,(H2,14,15,16,18).
What are the key properties of 1-(4-chlorophenyl)-3-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea?
1-(4-chlorophenyl)-3-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 344.85 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 7587491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).