1,1-diethyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]urea

C9H16N4OS — CID 110870197

IUPAC1,1-diethyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]urea
SMILESCCN(CC)C(=O)NCc1nnc(C)s1
InChIInChI=1S/C9H16N4OS/c1-4-13(5-2)9(14)10-6-8-12-11-7(3)15-8/h4-6H2,1-3H3,(H,10,14)
InChIKeyMOSQPCMGAPLNCC-UHFFFAOYSA-N
MW228.32 g/mol
LogP1.40
Rot. Bonds4

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

1,1-diethyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]urea (PubChem CID 110870197) has the molecular formula C9H16N4OS and a molecular weight of 228.32 g/mol. Its IUPAC name is 1,1-diethyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]urea.

Molecular Properties

Compound Name1,1-diethyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]urea
PubChem CID110870197
Molecular FormulaC9H16N4OS
Molecular Weight228.32 g/mol
Exact Mass228.10
IUPAC Name1,1-diethyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]urea
SMILESCCN(CC)C(=O)NCc1nnc(C)s1
InChIInChI=1S/C9H16N4OS/c1-4-13(5-2)9(14)10-6-8-12-11-7(3)15-8/h4-6H2,1-3H3,(H,10,14)
InChIKeyMOSQPCMGAPLNCC-UHFFFAOYSA-N
XLogP1.40
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1-diethyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]urea?
The IUPAC name of 1,1-diethyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]urea (CID 110870197) is 1,1-diethyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]urea.
What is the SMILES notation for 1,1-diethyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]urea?
The canonical SMILES for 1,1-diethyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]urea is CCN(CC)C(=O)NCc1nnc(C)s1.
What is the InChIKey of 1,1-diethyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]urea?
The InChIKey is MOSQPCMGAPLNCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4OS/c1-4-13(5-2)9(14)10-6-8-12-11-7(3)15-8/h4-6H2,1-3H3,(H,10,14).
What are the key properties of 1,1-diethyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]urea?
1,1-diethyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]urea has a molecular weight of 228.32 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]urea is sourced from PubChem (CID 110870197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).