1-(2,6-dimethylphenyl)-3-[2-(4-methylthiadiazol-5-yl)sulfanylethyl]urea

C14H18N4OS2 — CID 3719814

IUPAC1-(2,6-dimethylphenyl)-3-[2-(4-methylthiadiazol-5-yl)sulfanylethyl]urea
SMILESCc1cccc(C)c1NC(=O)NCCSc1snnc1C
InChIInChI=1S/C14H18N4OS2/c1-9-5-4-6-10(2)12(9)16-14(19)15-7-8-20-13-11(3)17-18-21-13/h4-6H,7-8H2,1-3H3,(H2,15,16,19)
InChIKeyLIHPOXGYNBUVAD-UHFFFAOYSA-N
MW322.46 g/mol
LogP3.38
Rot. Bonds5

About 1-(2,6-dimethylphenyl)-3-[2-(4-methylthiadiazol-5-yl)sulfanylethyl]urea

1-(2,6-dimethylphenyl)-3-[2-(4-methylthiadiazol-5-yl)sulfanylethyl]urea (PubChem CID 3719814) has the molecular formula C14H18N4OS2 and a molecular weight of 322.46 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-3-[2-(4-methylthiadiazol-5-yl)sulfanylethyl]urea.

Molecular Properties

Compound Name1-(2,6-dimethylphenyl)-3-[2-(4-methylthiadiazol-5-yl)sulfanylethyl]urea
PubChem CID3719814
Molecular FormulaC14H18N4OS2
Molecular Weight322.46 g/mol
Exact Mass322.09
IUPAC Name1-(2,6-dimethylphenyl)-3-[2-(4-methylthiadiazol-5-yl)sulfanylethyl]urea
SMILESCc1cccc(C)c1NC(=O)NCCSc1snnc1C
InChIInChI=1S/C14H18N4OS2/c1-9-5-4-6-10(2)12(9)16-14(19)15-7-8-20-13-11(3)17-18-21-13/h4-6H,7-8H2,1-3H3,(H2,15,16,19)
InChIKeyLIHPOXGYNBUVAD-UHFFFAOYSA-N
XLogP3.38
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.46
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenyl)-3-[2-(4-methylthiadiazol-5-yl)sulfanylethyl]urea?
The IUPAC name of 1-(2,6-dimethylphenyl)-3-[2-(4-methylthiadiazol-5-yl)sulfanylethyl]urea (CID 3719814) is 1-(2,6-dimethylphenyl)-3-[2-(4-methylthiadiazol-5-yl)sulfanylethyl]urea.
What is the SMILES notation for 1-(2,6-dimethylphenyl)-3-[2-(4-methylthiadiazol-5-yl)sulfanylethyl]urea?
The canonical SMILES for 1-(2,6-dimethylphenyl)-3-[2-(4-methylthiadiazol-5-yl)sulfanylethyl]urea is Cc1cccc(C)c1NC(=O)NCCSc1snnc1C.
What is the InChIKey of 1-(2,6-dimethylphenyl)-3-[2-(4-methylthiadiazol-5-yl)sulfanylethyl]urea?
The InChIKey is LIHPOXGYNBUVAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4OS2/c1-9-5-4-6-10(2)12(9)16-14(19)15-7-8-20-13-11(3)17-18-21-13/h4-6H,7-8H2,1-3H3,(H2,15,16,19).
What are the key properties of 1-(2,6-dimethylphenyl)-3-[2-(4-methylthiadiazol-5-yl)sulfanylethyl]urea?
1-(2,6-dimethylphenyl)-3-[2-(4-methylthiadiazol-5-yl)sulfanylethyl]urea has a molecular weight of 322.46 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenyl)-3-[2-(4-methylthiadiazol-5-yl)sulfanylethyl]urea is sourced from PubChem (CID 3719814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).