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

C15H28N4O2S — CID 111521045

IUPAC1-(2,2-diethyl-4-hydroxybutyl)-3-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCCC(CC)(CCO)CNC(=O)Nc1nnc(CC(C)C)s1
InChIInChI=1S/C15H28N4O2S/c1-5-15(6-2,7-8-20)10-16-13(21)17-14-19-18-12(22-14)9-11(3)4/h11,20H,5-10H2,1-4H3,(H2,16,17,19,21)
InChIKeyLVPKTGQZVCJVEQ-UHFFFAOYSA-N
MW328.48 g/mol
LogP3.05
Rot. Bonds9

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

1-(2,2-diethyl-4-hydroxybutyl)-3-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]urea (PubChem CID 111521045) has the molecular formula C15H28N4O2S and a molecular weight of 328.48 g/mol. Its IUPAC name is 1-(2,2-diethyl-4-hydroxybutyl)-3-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-(2,2-diethyl-4-hydroxybutyl)-3-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]urea
PubChem CID111521045
Molecular FormulaC15H28N4O2S
Molecular Weight328.48 g/mol
Exact Mass328.19
IUPAC Name1-(2,2-diethyl-4-hydroxybutyl)-3-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCCC(CC)(CCO)CNC(=O)Nc1nnc(CC(C)C)s1
InChIInChI=1S/C15H28N4O2S/c1-5-15(6-2,7-8-20)10-16-13(21)17-14-19-18-12(22-14)9-11(3)4/h11,20H,5-10H2,1-4H3,(H2,16,17,19,21)
InChIKeyLVPKTGQZVCJVEQ-UHFFFAOYSA-N
XLogP3.05
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.48
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-3-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]propanoic acid
CID 106262182
N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 825378
2-[[2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]acetyl]amino]acetic acid
CID 106262181
3-amino-2-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 103580701
1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(2-hydroxy-2,3-dimethylbutyl)urea
CID 111120456
3,3-dimethyl-2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]butanoic acid
CID 106262263
3-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]pentanoic acid
CID 106262242
1-(4-hydroxy-2,2-dimethylbutyl)-3-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)urea
CID 111473444
N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
CID 9450377
2-methyl-2-(methylamino)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 106261041
1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(4-hydroxy-2-methylbutyl)urea
CID 111473151
(2R)-4-methyl-2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]pentanoic acid
CID 106262198

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-diethyl-4-hydroxybutyl)-3-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-(2,2-diethyl-4-hydroxybutyl)-3-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]urea (CID 111521045) is 1-(2,2-diethyl-4-hydroxybutyl)-3-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-(2,2-diethyl-4-hydroxybutyl)-3-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-(2,2-diethyl-4-hydroxybutyl)-3-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]urea is CCC(CC)(CCO)CNC(=O)Nc1nnc(CC(C)C)s1.
What is the InChIKey of 1-(2,2-diethyl-4-hydroxybutyl)-3-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is LVPKTGQZVCJVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4O2S/c1-5-15(6-2,7-8-20)10-16-13(21)17-14-19-18-12(22-14)9-11(3)4/h11,20H,5-10H2,1-4H3,(H2,16,17,19,21).
What are the key properties of 1-(2,2-diethyl-4-hydroxybutyl)-3-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]urea?
1-(2,2-diethyl-4-hydroxybutyl)-3-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 328.48 g/mol, XLogP of 3.05, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-diethyl-4-hydroxybutyl)-3-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 111521045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).