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

C9H11F3N4O2S — CID 111437559

IUPAC1-[(1-hydroxycyclobutyl)methyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESO=C(NCC1(O)CCC1)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C9H11F3N4O2S/c10-9(11,12)5-15-16-7(19-5)14-6(17)13-4-8(18)2-1-3-8/h18H,1-4H2,(H2,13,14,16,17)
InChIKeyDGQKDWPEBVEJPK-UHFFFAOYSA-N
MW296.27 g/mol
LogP1.59
Rot. Bonds3

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

1-[(1-hydroxycyclobutyl)methyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea (PubChem CID 111437559) has the molecular formula C9H11F3N4O2S and a molecular weight of 296.27 g/mol. Its IUPAC name is 1-[(1-hydroxycyclobutyl)methyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-[(1-hydroxycyclobutyl)methyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
PubChem CID111437559
Molecular FormulaC9H11F3N4O2S
Molecular Weight296.27 g/mol
Exact Mass296.06
IUPAC Name1-[(1-hydroxycyclobutyl)methyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESO=C(NCC1(O)CCC1)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C9H11F3N4O2S/c10-9(11,12)5-15-16-7(19-5)14-6(17)13-4-8(18)2-1-3-8/h18H,1-4H2,(H2,13,14,16,17)
InChIKeyDGQKDWPEBVEJPK-UHFFFAOYSA-N
XLogP1.59
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.27
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]cyclobutan-1-ol
CID 114448526
3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]propanoic acid
CID 122074663
1-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]cyclobutane-1-carboxylic acid
CID 114449455
1-methylsulfonyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]cyclobutane-1-carboxamide
CID 138998662
4,4-dimethyl-1-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]cyclohexan-1-ol
CID 114449710
[1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]cyclobutyl]methanol
CID 114448761
1-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
CID 71672993
3-cyclopentyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 52569880
1-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]cycloheptane-1-carboxylic acid
CID 114449454
N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide
CID 38782443
N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxamide
CID 86987803
N-[5-[4-[(1-hydroxycyclohexyl)methylamino]-2-methyl-4-oxobutan-2-yl]-1,3,4-thiadiazol-2-yl]-3,3-dimethylbutanamide
CID 155425471

Frequently Asked Questions

What is the IUPAC name of 1-[(1-hydroxycyclobutyl)methyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-[(1-hydroxycyclobutyl)methyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea (CID 111437559) is 1-[(1-hydroxycyclobutyl)methyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-[(1-hydroxycyclobutyl)methyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-[(1-hydroxycyclobutyl)methyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea is O=C(NCC1(O)CCC1)Nc1nnc(C(F)(F)F)s1.
What is the InChIKey of 1-[(1-hydroxycyclobutyl)methyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is DGQKDWPEBVEJPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N4O2S/c10-9(11,12)5-15-16-7(19-5)14-6(17)13-4-8(18)2-1-3-8/h18H,1-4H2,(H2,13,14,16,17).
What are the key properties of 1-[(1-hydroxycyclobutyl)methyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
1-[(1-hydroxycyclobutyl)methyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 296.27 g/mol, XLogP of 1.59, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-hydroxycyclobutyl)methyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 111437559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).