3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-1-[(2-methylphenyl)methyl]urea

C16H22N4OS — CID 87035621

IUPAC3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-1-[(2-methylphenyl)methyl]urea
SMILESCc1ccccc1CN(C)C(=O)Nc1nnc(C(C)(C)C)s1
InChIInChI=1S/C16H22N4OS/c1-11-8-6-7-9-12(11)10-20(5)15(21)17-14-19-18-13(22-14)16(2,3)4/h6-9H,10H2,1-5H3,(H,17,19,21)
InChIKeyNEHBQYXKLODCBF-UHFFFAOYSA-N
MW318.45 g/mol
LogP3.81
Rot. Bonds3

About 3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-1-[(2-methylphenyl)methyl]urea

3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-1-[(2-methylphenyl)methyl]urea (PubChem CID 87035621) has the molecular formula C16H22N4OS and a molecular weight of 318.45 g/mol. Its IUPAC name is 3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-1-[(2-methylphenyl)methyl]urea.

Molecular Properties

Compound Name3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-1-[(2-methylphenyl)methyl]urea
PubChem CID87035621
Molecular FormulaC16H22N4OS
Molecular Weight318.45 g/mol
Exact Mass318.15
IUPAC Name3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-1-[(2-methylphenyl)methyl]urea
SMILESCc1ccccc1CN(C)C(=O)Nc1nnc(C(C)(C)C)s1
InChIInChI=1S/C16H22N4OS/c1-11-8-6-7-9-12(11)10-20(5)15(21)17-14-19-18-13(22-14)16(2,3)4/h6-9H,10H2,1-5H3,(H,17,19,21)
InChIKeyNEHBQYXKLODCBF-UHFFFAOYSA-N
XLogP3.81
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.45
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-1-[(2-methylphenyl)methyl]urea?
The IUPAC name of 3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-1-[(2-methylphenyl)methyl]urea (CID 87035621) is 3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-1-[(2-methylphenyl)methyl]urea.
What is the SMILES notation for 3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-1-[(2-methylphenyl)methyl]urea?
The canonical SMILES for 3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-1-[(2-methylphenyl)methyl]urea is Cc1ccccc1CN(C)C(=O)Nc1nnc(C(C)(C)C)s1.
What is the InChIKey of 3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-1-[(2-methylphenyl)methyl]urea?
The InChIKey is NEHBQYXKLODCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4OS/c1-11-8-6-7-9-12(11)10-20(5)15(21)17-14-19-18-13(22-14)16(2,3)4/h6-9H,10H2,1-5H3,(H,17,19,21).
What are the key properties of 3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-1-[(2-methylphenyl)methyl]urea?
3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-1-[(2-methylphenyl)methyl]urea has a molecular weight of 318.45 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-1-[(2-methylphenyl)methyl]urea is sourced from PubChem (CID 87035621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).