1,1-dicyclohexyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea

C16H26N4OS — CID 11416022

IUPAC1,1-dicyclohexyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea
SMILESCc1nsc(NC(=O)N(C2CCCCC2)C2CCCCC2)n1
InChIInChI=1S/C16H26N4OS/c1-12-17-15(22-19-12)18-16(21)20(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h13-14H,2-11H2,1H3,(H,17,18,19,21)
InChIKeyYJSIGMTVVGUUOB-UHFFFAOYSA-N
MW322.48 g/mol
LogP4.35
Rot. Bonds3

About 1,1-dicyclohexyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea

1,1-dicyclohexyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea (PubChem CID 11416022) has the molecular formula C16H26N4OS and a molecular weight of 322.48 g/mol. Its IUPAC name is 1,1-dicyclohexyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea.

Molecular Properties

Compound Name1,1-dicyclohexyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea
PubChem CID11416022
Molecular FormulaC16H26N4OS
Molecular Weight322.48 g/mol
Exact Mass322.18
IUPAC Name1,1-dicyclohexyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea
SMILESCc1nsc(NC(=O)N(C2CCCCC2)C2CCCCC2)n1
InChIInChI=1S/C16H26N4OS/c1-12-17-15(22-19-12)18-16(21)20(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h13-14H,2-11H2,1H3,(H,17,18,19,21)
InChIKeyYJSIGMTVVGUUOB-UHFFFAOYSA-N
XLogP4.35
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.48
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1-dicyclohexyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea?
The IUPAC name of 1,1-dicyclohexyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea (CID 11416022) is 1,1-dicyclohexyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea.
What is the SMILES notation for 1,1-dicyclohexyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea?
The canonical SMILES for 1,1-dicyclohexyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea is Cc1nsc(NC(=O)N(C2CCCCC2)C2CCCCC2)n1.
What is the InChIKey of 1,1-dicyclohexyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea?
The InChIKey is YJSIGMTVVGUUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4OS/c1-12-17-15(22-19-12)18-16(21)20(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h13-14H,2-11H2,1H3,(H,17,18,19,21).
What are the key properties of 1,1-dicyclohexyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea?
1,1-dicyclohexyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea has a molecular weight of 322.48 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dicyclohexyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea is sourced from PubChem (CID 11416022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).