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

C9H13F3N4O2S — CID 111578913

IUPAC1-(3-hydroxybutyl)-1-methyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCC(O)CCN(C)C(=O)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C9H13F3N4O2S/c1-5(17)3-4-16(2)8(18)13-7-15-14-6(19-7)9(10,11)12/h5,17H,3-4H2,1-2H3,(H,13,15,18)
InChIKeyCVSDNMMHYWSCJX-UHFFFAOYSA-N
MW298.29 g/mol
LogP1.79
Rot. Bonds4

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

1-(3-hydroxybutyl)-1-methyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea (PubChem CID 111578913) has the molecular formula C9H13F3N4O2S and a molecular weight of 298.29 g/mol. Its IUPAC name is 1-(3-hydroxybutyl)-1-methyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-(3-hydroxybutyl)-1-methyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
PubChem CID111578913
Molecular FormulaC9H13F3N4O2S
Molecular Weight298.29 g/mol
Exact Mass298.07
IUPAC Name1-(3-hydroxybutyl)-1-methyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCC(O)CCN(C)C(=O)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C9H13F3N4O2S/c1-5(17)3-4-16(2)8(18)13-7-15-14-6(19-7)9(10,11)12/h5,17H,3-4H2,1-2H3,(H,13,15,18)
InChIKeyCVSDNMMHYWSCJX-UHFFFAOYSA-N
XLogP1.79
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(beta-hydroxyethyl)-N-methyl-N'-(2-trifluoromethyl-1,3,4-thiadiazol-5-yl)urea
CID 21507111
N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-hydroxypiperidine-1-carboxamide
CID 47399577
1-[5-(Difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-(2-hydroxy-3-methylbutyl)urea
CID 72002528
1-Cyclopropyl-1-(4-hydroxybutyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
CID 72105821
1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(2S)-2-hydroxy-3-methylbutyl]urea
CID 97569492
1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(2R)-2-hydroxy-3-methylbutyl]urea
CID 97569493
1-(3-Hydroxy-2,2,4-trimethylpentyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
CID 109388836
1-[5-(Difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-(3-hydroxy-2,2,4-trimethylpentyl)urea
CID 109389015
1-[(2-Hydroxycyclopentyl)methyl]-1-methyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
CID 109396945
1-[(2R)-4-hydroxybutan-2-yl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
CID 109623202
1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(2R)-4-hydroxybutan-2-yl]urea
CID 109623292
1-(1-Hydroxypropan-2-yl)-1-methyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
CID 109930588

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxybutyl)-1-methyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-(3-hydroxybutyl)-1-methyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea (CID 111578913) is 1-(3-hydroxybutyl)-1-methyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-(3-hydroxybutyl)-1-methyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-(3-hydroxybutyl)-1-methyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea is CC(O)CCN(C)C(=O)Nc1nnc(C(F)(F)F)s1.
What is the InChIKey of 1-(3-hydroxybutyl)-1-methyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is CVSDNMMHYWSCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4O2S/c1-5(17)3-4-16(2)8(18)13-7-15-14-6(19-7)9(10,11)12/h5,17H,3-4H2,1-2H3,(H,13,15,18).
What are the key properties of 1-(3-hydroxybutyl)-1-methyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
1-(3-hydroxybutyl)-1-methyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 298.29 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxybutyl)-1-methyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 111578913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).