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

C9H13F3N4O2S — CID 111452884

IUPAC1-(1-hydroxypentan-3-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCCC(CCO)NC(=O)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C9H13F3N4O2S/c1-2-5(3-4-17)13-7(18)14-8-16-15-6(19-8)9(10,11)12/h5,17H,2-4H2,1H3,(H2,13,14,16,18)
InChIKeyYHJGPSHNADQISC-UHFFFAOYSA-N
MW298.29 g/mol
LogP1.84
Rot. Bonds5

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

1-(1-hydroxypentan-3-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea (PubChem CID 111452884) has the molecular formula C9H13F3N4O2S and a molecular weight of 298.29 g/mol. Its IUPAC name is 1-(1-hydroxypentan-3-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-(1-hydroxypentan-3-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
PubChem CID111452884
Molecular FormulaC9H13F3N4O2S
Molecular Weight298.29 g/mol
Exact Mass298.07
IUPAC Name1-(1-hydroxypentan-3-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCCC(CCO)NC(=O)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C9H13F3N4O2S/c1-2-5(3-4-17)13-7(18)14-8-16-15-6(19-8)9(10,11)12/h5,17H,2-4H2,1H3,(H2,13,14,16,18)
InChIKeyYHJGPSHNADQISC-UHFFFAOYSA-N
XLogP1.84
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-(1-hydroxypentan-3-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(1-hydroxypentan-3-yl)urea
CID 111453168
1-(1-hydroxybutan-2-yl)-3-[5-(2-phenylpropan-2-yl)-1,3,4-thiadiazol-2-yl]urea
CID 111107537
2-methyl-3-(methylamino)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 119705214
2-amino-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanamide;hydrochloride
CID 119279568
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-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]propanoic acid
CID 122074663
4-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]pentan-1-ol
CID 104924469
(3R)-3-methyl-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-1-ol
CID 99700531
2,2-dimethyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 784732
ethyl 2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]acetate
CID 2780200
3-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]pentanoic acid
CID 106262242
2-amino-2-methyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanamide;hydrochloride
CID 119279554

Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxypentan-3-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-(1-hydroxypentan-3-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea (CID 111452884) is 1-(1-hydroxypentan-3-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-(1-hydroxypentan-3-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-(1-hydroxypentan-3-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea is CCC(CCO)NC(=O)Nc1nnc(C(F)(F)F)s1.
What is the InChIKey of 1-(1-hydroxypentan-3-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is YHJGPSHNADQISC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4O2S/c1-2-5(3-4-17)13-7(18)14-8-16-15-6(19-8)9(10,11)12/h5,17H,2-4H2,1H3,(H2,13,14,16,18).
What are the key properties of 1-(1-hydroxypentan-3-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
1-(1-hydroxypentan-3-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 298.29 g/mol, XLogP of 1.84, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxypentan-3-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 111452884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).