1-(3,4-dimethylphenyl)-3-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)urea

C12H14N4OS2 — CID 7587571

IUPAC1-(3,4-dimethylphenyl)-3-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)urea
SMILESCSc1nnc(NC(=O)Nc2ccc(C)c(C)c2)s1
InChIInChI=1S/C12H14N4OS2/c1-7-4-5-9(6-8(7)2)13-10(17)14-11-15-16-12(18-3)19-11/h4-6H,1-3H3,(H2,13,14,15,17)
InChIKeyCLRPZDDDGYZXKP-UHFFFAOYSA-N
MW294.41 g/mol
LogP3.52
Rot. Bonds3

About 1-(3,4-dimethylphenyl)-3-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)urea

1-(3,4-dimethylphenyl)-3-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)urea (PubChem CID 7587571) has the molecular formula C12H14N4OS2 and a molecular weight of 294.41 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-3-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)urea.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-3-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)urea
PubChem CID7587571
Molecular FormulaC12H14N4OS2
Molecular Weight294.41 g/mol
Exact Mass294.06
IUPAC Name1-(3,4-dimethylphenyl)-3-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)urea
SMILESCSc1nnc(NC(=O)Nc2ccc(C)c(C)c2)s1
InChIInChI=1S/C12H14N4OS2/c1-7-4-5-9(6-8(7)2)13-10(17)14-11-15-16-12(18-3)19-11/h4-6H,1-3H3,(H2,13,14,15,17)
InChIKeyCLRPZDDDGYZXKP-UHFFFAOYSA-N
XLogP3.52
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.41
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethylphenyl)urea
CID 7587652
1-(3,4-dimethylphenyl)-3-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]urea
CID 931488
ethyl (2S)-2-[[5-[(3,4-dimethylphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-3-oxobutanoate
CID 7587650
1-(3,4-dimethylphenyl)-3-[5-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]urea
CID 7587686
1-[5-[bis(2-methylpropyl)amino]-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethylphenyl)urea
CID 22510787
1-(3,4-dimethylphenyl)-3-[5-[(4-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea
CID 1343382
1-(3,4-dimethoxyphenyl)-3-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)urea
CID 7587717
N-[(3,4-dimethylphenyl)carbamoyl]-2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 9475840
1-(3,4-dimethylphenyl)-3-(4-fluorophenyl)urea
CID 27870039
1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-methylphenyl)urea
CID 2476754
1-(2-chloroethyl)-3-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)urea
CID 71364568
4-methyl-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide
CID 121029454

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-3-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)urea?
The IUPAC name of 1-(3,4-dimethylphenyl)-3-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)urea (CID 7587571) is 1-(3,4-dimethylphenyl)-3-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)urea.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-3-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)urea?
The canonical SMILES for 1-(3,4-dimethylphenyl)-3-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)urea is CSc1nnc(NC(=O)Nc2ccc(C)c(C)c2)s1.
What is the InChIKey of 1-(3,4-dimethylphenyl)-3-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)urea?
The InChIKey is CLRPZDDDGYZXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4OS2/c1-7-4-5-9(6-8(7)2)13-10(17)14-11-15-16-12(18-3)19-11/h4-6H,1-3H3,(H2,13,14,15,17).
What are the key properties of 1-(3,4-dimethylphenyl)-3-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)urea?
1-(3,4-dimethylphenyl)-3-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)urea has a molecular weight of 294.41 g/mol, XLogP of 3.52, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-3-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)urea is sourced from PubChem (CID 7587571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).