1-(3,4-dimethoxyphenyl)-3-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)urea

C14H18N4O3S2 — CID 7587717

IUPAC1-(3,4-dimethoxyphenyl)-3-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)urea
SMILESCOc1ccc(NC(=O)Nc2nnc(SC(C)C)s2)cc1OC
InChIInChI=1S/C14H18N4O3S2/c1-8(2)22-14-18-17-13(23-14)16-12(19)15-9-5-6-10(20-3)11(7-9)21-4/h5-8H,1-4H3,(H2,15,16,17,19)
InChIKeyVMGBEFHNSWISDS-UHFFFAOYSA-N
MW354.46 g/mol
LogP3.70
Rot. Bonds6

About 1-(3,4-dimethoxyphenyl)-3-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)urea

1-(3,4-dimethoxyphenyl)-3-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)urea (PubChem CID 7587717) has the molecular formula C14H18N4O3S2 and a molecular weight of 354.46 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)urea.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)urea
PubChem CID7587717
Molecular FormulaC14H18N4O3S2
Molecular Weight354.46 g/mol
Exact Mass354.08
IUPAC Name1-(3,4-dimethoxyphenyl)-3-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)urea
SMILESCOc1ccc(NC(=O)Nc2nnc(SC(C)C)s2)cc1OC
InChIInChI=1S/C14H18N4O3S2/c1-8(2)22-14-18-17-13(23-14)16-12(19)15-9-5-6-10(20-3)11(7-9)21-4/h5-8H,1-4H3,(H2,15,16,17,19)
InChIKeyVMGBEFHNSWISDS-UHFFFAOYSA-N
XLogP3.70
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.46
LogP ≤ 53.70
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-[5-[(2S)-butan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)urea
CID 7587721
N-(3,4-dimethoxyphenyl)-2-[[5-[(4-fluorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 26843566
2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 133201517
(2S)-2-[[5-[(4-fluorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid
CID 7587032
(2R)-2-[[5-[(4-methylphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid
CID 7586966
N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 6919150
1-(3,4-dimethylphenyl)-3-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)urea
CID 7587571
1-(3,4-dimethoxyphenyl)-3-(4-propan-2-ylphenyl)urea
CID 4995213
(2R)-2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 125060426
ethyl (2S)-2-[[5-[(3,4-dimethylphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-3-oxobutanoate
CID 7587650
1-(3,4-difluorophenyl)-3-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]urea
CID 166962849
1-[5-(3,4-dimethoxyanilino)-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 69442962

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-3-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)urea?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)urea (CID 7587717) is 1-(3,4-dimethoxyphenyl)-3-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)urea.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)urea?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)urea is COc1ccc(NC(=O)Nc2nnc(SC(C)C)s2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)urea?
The InChIKey is VMGBEFHNSWISDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3S2/c1-8(2)22-14-18-17-13(23-14)16-12(19)15-9-5-6-10(20-3)11(7-9)21-4/h5-8H,1-4H3,(H2,15,16,17,19).
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)urea?
1-(3,4-dimethoxyphenyl)-3-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)urea has a molecular weight of 354.46 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-3-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)urea is sourced from PubChem (CID 7587717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).