1-[3-(hydroxymethyl)pentan-3-yl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea

C10H15F3N4O2S — CID 111754496

IUPAC1-[3-(hydroxymethyl)pentan-3-yl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCCC(CC)(CO)NC(=O)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C10H15F3N4O2S/c1-3-9(4-2,5-18)15-7(19)14-8-17-16-6(20-8)10(11,12)13/h18H,3-5H2,1-2H3,(H2,14,15,17,19)
InChIKeyZARUBMVMGWWDOM-UHFFFAOYSA-N
MW312.32 g/mol
LogP2.23
Rot. Bonds5

About 1-[3-(hydroxymethyl)pentan-3-yl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea

1-[3-(hydroxymethyl)pentan-3-yl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea (PubChem CID 111754496) has the molecular formula C10H15F3N4O2S and a molecular weight of 312.32 g/mol. Its IUPAC name is 1-[3-(hydroxymethyl)pentan-3-yl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-[3-(hydroxymethyl)pentan-3-yl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
PubChem CID111754496
Molecular FormulaC10H15F3N4O2S
Molecular Weight312.32 g/mol
Exact Mass312.09
IUPAC Name1-[3-(hydroxymethyl)pentan-3-yl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCCC(CC)(CO)NC(=O)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C10H15F3N4O2S/c1-3-9(4-2,5-18)15-7(19)14-8-17-16-6(20-8)10(11,12)13/h18H,3-5H2,1-2H3,(H2,14,15,17,19)
InChIKeyZARUBMVMGWWDOM-UHFFFAOYSA-N
XLogP2.23
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(hydroxymethyl)pentan-3-yl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-[3-(hydroxymethyl)pentan-3-yl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea (CID 111754496) is 1-[3-(hydroxymethyl)pentan-3-yl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-[3-(hydroxymethyl)pentan-3-yl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-[3-(hydroxymethyl)pentan-3-yl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea is CCC(CC)(CO)NC(=O)Nc1nnc(C(F)(F)F)s1.
What is the InChIKey of 1-[3-(hydroxymethyl)pentan-3-yl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is ZARUBMVMGWWDOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N4O2S/c1-3-9(4-2,5-18)15-7(19)14-8-17-16-6(20-8)10(11,12)13/h18H,3-5H2,1-2H3,(H2,14,15,17,19).
What are the key properties of 1-[3-(hydroxymethyl)pentan-3-yl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
1-[3-(hydroxymethyl)pentan-3-yl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 312.32 g/mol, XLogP of 2.23, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(hydroxymethyl)pentan-3-yl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 111754496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).