N-[3-(difluoromethyl)-1-(1,1-dihydroxyethyl)pyrazol-5-yl]imidazole-1-carbothioamide

C10H11F2N5O2S — CID 146284533

IUPACN-[3-(difluoromethyl)-1-(1,1-dihydroxyethyl)pyrazol-5-yl]imidazole-1-carbothioamide
SMILESCC(O)(O)n1nc(C(F)F)cc1NC(=S)n1ccnc1
InChIInChI=1S/C10H11F2N5O2S/c1-10(18,19)17-7(4-6(15-17)8(11)12)14-9(20)16-3-2-13-5-16/h2-5,8,18-19H,1H3,(H,14,20)
InChIKeyZLBGKNRQDRHYSP-UHFFFAOYSA-N
MW303.29 g/mol
LogP0.88
Rot. Bonds3

About N-[3-(difluoromethyl)-1-(1,1-dihydroxyethyl)pyrazol-5-yl]imidazole-1-carbothioamide

N-[3-(difluoromethyl)-1-(1,1-dihydroxyethyl)pyrazol-5-yl]imidazole-1-carbothioamide (PubChem CID 146284533) has the molecular formula C10H11F2N5O2S and a molecular weight of 303.29 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-(1,1-dihydroxyethyl)pyrazol-5-yl]imidazole-1-carbothioamide.

Molecular Properties

Compound NameN-[3-(difluoromethyl)-1-(1,1-dihydroxyethyl)pyrazol-5-yl]imidazole-1-carbothioamide
PubChem CID146284533
Molecular FormulaC10H11F2N5O2S
Molecular Weight303.29 g/mol
Exact Mass303.06
IUPAC NameN-[3-(difluoromethyl)-1-(1,1-dihydroxyethyl)pyrazol-5-yl]imidazole-1-carbothioamide
SMILESCC(O)(O)n1nc(C(F)F)cc1NC(=S)n1ccnc1
InChIInChI=1S/C10H11F2N5O2S/c1-10(18,19)17-7(4-6(15-17)8(11)12)14-9(20)16-3-2-13-5-16/h2-5,8,18-19H,1H3,(H,14,20)
InChIKeyZLBGKNRQDRHYSP-UHFFFAOYSA-N
XLogP0.88
TPSA88.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.29
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[5-(difluoromethyl)-2-methylpyrazol-3-yl]imidazole-1-carbothioamide
CID 146278903
N-(1H-imidazol-2-yl)-1-methyl-3-(trifluoromethyl)pyrazol-5-amine
CID 173838890
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(2-methylpyrazol-3-yl)methanamine
CID 63002089
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(1-methylpyrazol-3-yl)methanamine
CID 78921490
1-[[1-(Difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111955705
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1,5-dimethylpyrazol-3-amine
CID 113290172
N-ethyl-5-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]-1H-pyrazol-3-amine
CID 146142076
2-(2-ethylimidazol-1-yl)-N-[5-methyl-2-(3-methylbutyl)pyrazol-3-yl]acetamide;2,2,2-trifluoroacetic acid
CID 154887093
3-(Difluoromethyl)-5-imidazol-1-yl-1-(trideuteriomethyl)pyrazole;methanethioamide
CID 162252532
3-(Difluoromethyl)-5-imidazol-1-yl-1-methylpyrazole;methanethioamide
CID 162252534
3-(Difluoromethyl)-5-imidazol-1-yl-1-methylpyrazole
CID 162252535
N-(3-cyano-1-methylpyrazol-5-yl)imidazole-1-carbothioamide
CID 146278870

Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethyl)-1-(1,1-dihydroxyethyl)pyrazol-5-yl]imidazole-1-carbothioamide?
The IUPAC name of N-[3-(difluoromethyl)-1-(1,1-dihydroxyethyl)pyrazol-5-yl]imidazole-1-carbothioamide (CID 146284533) is N-[3-(difluoromethyl)-1-(1,1-dihydroxyethyl)pyrazol-5-yl]imidazole-1-carbothioamide.
What is the SMILES notation for N-[3-(difluoromethyl)-1-(1,1-dihydroxyethyl)pyrazol-5-yl]imidazole-1-carbothioamide?
The canonical SMILES for N-[3-(difluoromethyl)-1-(1,1-dihydroxyethyl)pyrazol-5-yl]imidazole-1-carbothioamide is CC(O)(O)n1nc(C(F)F)cc1NC(=S)n1ccnc1.
What is the InChIKey of N-[3-(difluoromethyl)-1-(1,1-dihydroxyethyl)pyrazol-5-yl]imidazole-1-carbothioamide?
The InChIKey is ZLBGKNRQDRHYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F2N5O2S/c1-10(18,19)17-7(4-6(15-17)8(11)12)14-9(20)16-3-2-13-5-16/h2-5,8,18-19H,1H3,(H,14,20).
What are the key properties of N-[3-(difluoromethyl)-1-(1,1-dihydroxyethyl)pyrazol-5-yl]imidazole-1-carbothioamide?
N-[3-(difluoromethyl)-1-(1,1-dihydroxyethyl)pyrazol-5-yl]imidazole-1-carbothioamide has a molecular weight of 303.29 g/mol, XLogP of 0.88, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(difluoromethyl)-1-(1,1-dihydroxyethyl)pyrazol-5-yl]imidazole-1-carbothioamide is sourced from PubChem (CID 146284533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).