1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-(2-hydroxy-2,3-dimethylbutyl)urea

C10H16F2N4O2S — CID 111120642

IUPAC1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-(2-hydroxy-2,3-dimethylbutyl)urea
SMILESCC(C)C(C)(O)CNC(=O)Nc1nnc(C(F)F)s1
InChIInChI=1S/C10H16F2N4O2S/c1-5(2)10(3,18)4-13-8(17)14-9-16-15-7(19-9)6(11)12/h5-6,18H,4H2,1-3H3,(H2,13,14,16,17)
InChIKeyKCBPGJFKYAAKSW-UHFFFAOYSA-N
MW294.33 g/mol
LogP2.00
Rot. Bonds5

About 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-(2-hydroxy-2,3-dimethylbutyl)urea

1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-(2-hydroxy-2,3-dimethylbutyl)urea (PubChem CID 111120642) has the molecular formula C10H16F2N4O2S and a molecular weight of 294.33 g/mol. Its IUPAC name is 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-(2-hydroxy-2,3-dimethylbutyl)urea.

Molecular Properties

Compound Name1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-(2-hydroxy-2,3-dimethylbutyl)urea
PubChem CID111120642
Molecular FormulaC10H16F2N4O2S
Molecular Weight294.33 g/mol
Exact Mass294.10
IUPAC Name1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-(2-hydroxy-2,3-dimethylbutyl)urea
SMILESCC(C)C(C)(O)CNC(=O)Nc1nnc(C(F)F)s1
InChIInChI=1S/C10H16F2N4O2S/c1-5(2)10(3,18)4-13-8(17)14-9-16-15-7(19-9)6(11)12/h5-6,18H,4H2,1-3H3,(H2,13,14,16,17)
InChIKeyKCBPGJFKYAAKSW-UHFFFAOYSA-N
XLogP2.00
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-(2-hydroxy-2,3-dimethylbutyl)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-ethyl-1,3,4-thiadiazol-2-yl)-3-(2-hydroxy-2,3-dimethylbutyl)urea
CID 111120456
1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(2-hydroxy-2,3-dimethylpentyl)urea
CID 111120613
1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(4-methylsulfanylphenyl)methyl]urea
CID 47753024
3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-(2-hydroxy-2-methylpropyl)-1-methylurea
CID 111926150
1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[2-(5-methyl-1,3-thiazol-2-yl)propyl]urea
CID 75505091
1-(4-hydroxy-2,2-dimethylbutyl)-3-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)urea
CID 111473444
N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-ynamide
CID 130744096
4-amino-N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]pentanamide;hydrochloride
CID 120561104
1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]urea
CID 56823507
1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-(3-hydroxy-3-phenylpropyl)urea
CID 111840643
1-(2-hydroxyethyl)-3-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)urea
CID 110908064
methyl 2-[2-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoethoxy]acetate
CID 126807007

Frequently Asked Questions

What is the IUPAC name of 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-(2-hydroxy-2,3-dimethylbutyl)urea?
The IUPAC name of 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-(2-hydroxy-2,3-dimethylbutyl)urea (CID 111120642) is 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-(2-hydroxy-2,3-dimethylbutyl)urea.
What is the SMILES notation for 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-(2-hydroxy-2,3-dimethylbutyl)urea?
The canonical SMILES for 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-(2-hydroxy-2,3-dimethylbutyl)urea is CC(C)C(C)(O)CNC(=O)Nc1nnc(C(F)F)s1.
What is the InChIKey of 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-(2-hydroxy-2,3-dimethylbutyl)urea?
The InChIKey is KCBPGJFKYAAKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F2N4O2S/c1-5(2)10(3,18)4-13-8(17)14-9-16-15-7(19-9)6(11)12/h5-6,18H,4H2,1-3H3,(H2,13,14,16,17).
What are the key properties of 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-(2-hydroxy-2,3-dimethylbutyl)urea?
1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-(2-hydroxy-2,3-dimethylbutyl)urea has a molecular weight of 294.33 g/mol, XLogP of 2.00, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-(2-hydroxy-2,3-dimethylbutyl)urea is sourced from PubChem (CID 111120642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).