N-[3-(difluoromethyl)-1-methylpyrazol-5-yl]imidazole-1-carbothioamide

C9H9F2N5S — CID 146278903

IUPACN-[3-(difluoromethyl)-1-methylpyrazol-5-yl]imidazole-1-carbothioamide
SMILESCn1nc(C(F)F)cc1NC(=S)n1ccnc1
InChIInChI=1S/C9H9F2N5S/c1-15-7(4-6(14-15)8(10)11)13-9(17)16-3-2-12-5-16/h2-5,8H,1H3,(H,13,17)
InChIKeyNSJNWLGJPYAQKX-UHFFFAOYSA-N
MW257.27 g/mol
LogP1.80
Rot. Bonds2

About N-[3-(difluoromethyl)-1-methylpyrazol-5-yl]imidazole-1-carbothioamide

N-[3-(difluoromethyl)-1-methylpyrazol-5-yl]imidazole-1-carbothioamide (PubChem CID 146278903) has the molecular formula C9H9F2N5S and a molecular weight of 257.27 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-methylpyrazol-5-yl]imidazole-1-carbothioamide.

Molecular Properties

Compound NameN-[3-(difluoromethyl)-1-methylpyrazol-5-yl]imidazole-1-carbothioamide
PubChem CID146278903
Molecular FormulaC9H9F2N5S
Molecular Weight257.27 g/mol
Exact Mass257.05
IUPAC NameN-[3-(difluoromethyl)-1-methylpyrazol-5-yl]imidazole-1-carbothioamide
SMILESCn1nc(C(F)F)cc1NC(=S)n1ccnc1
InChIInChI=1S/C9H9F2N5S/c1-15-7(4-6(14-15)8(10)11)13-9(17)16-3-2-12-5-16/h2-5,8H,1H3,(H,13,17)
InChIKeyNSJNWLGJPYAQKX-UHFFFAOYSA-N
XLogP1.80
TPSA47.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.27
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethyl)-1-methylpyrazol-5-yl]imidazole-1-carbothioamide?
The IUPAC name of N-[3-(difluoromethyl)-1-methylpyrazol-5-yl]imidazole-1-carbothioamide (CID 146278903) is N-[3-(difluoromethyl)-1-methylpyrazol-5-yl]imidazole-1-carbothioamide.
What is the SMILES notation for N-[3-(difluoromethyl)-1-methylpyrazol-5-yl]imidazole-1-carbothioamide?
The canonical SMILES for N-[3-(difluoromethyl)-1-methylpyrazol-5-yl]imidazole-1-carbothioamide is Cn1nc(C(F)F)cc1NC(=S)n1ccnc1.
What is the InChIKey of N-[3-(difluoromethyl)-1-methylpyrazol-5-yl]imidazole-1-carbothioamide?
The InChIKey is NSJNWLGJPYAQKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F2N5S/c1-15-7(4-6(14-15)8(10)11)13-9(17)16-3-2-12-5-16/h2-5,8H,1H3,(H,13,17).
What are the key properties of N-[3-(difluoromethyl)-1-methylpyrazol-5-yl]imidazole-1-carbothioamide?
N-[3-(difluoromethyl)-1-methylpyrazol-5-yl]imidazole-1-carbothioamide has a molecular weight of 257.27 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(difluoromethyl)-1-methylpyrazol-5-yl]imidazole-1-carbothioamide is sourced from PubChem (CID 146278903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).