2-fluoro-3-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]benzenecarbothioamide

C14H17FN4S — CID 107115404

IUPAC2-fluoro-3-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]benzenecarbothioamide
SMILESCN(Cc1cnn(C)c1)Cc1cccc(C(N)=S)c1F
InChIInChI=1S/C14H17FN4S/c1-18(7-10-6-17-19(2)8-10)9-11-4-3-5-12(13(11)15)14(16)20/h3-6,8H,7,9H2,1-2H3,(H2,16,20)
InChIKeyZPCUSXNRVLTZCJ-UHFFFAOYSA-N
MW292.38 g/mol
LogP1.83
Rot. Bonds5

About 2-fluoro-3-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]benzenecarbothioamide

2-fluoro-3-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]benzenecarbothioamide (PubChem CID 107115404) has the molecular formula C14H17FN4S and a molecular weight of 292.38 g/mol. Its IUPAC name is 2-fluoro-3-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-3-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]benzenecarbothioamide
PubChem CID107115404
Molecular FormulaC14H17FN4S
Molecular Weight292.38 g/mol
Exact Mass292.12
IUPAC Name2-fluoro-3-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]benzenecarbothioamide
SMILESCN(Cc1cnn(C)c1)Cc1cccc(C(N)=S)c1F
InChIInChI=1S/C14H17FN4S/c1-18(7-10-6-17-19(2)8-10)9-11-4-3-5-12(13(11)15)14(16)20/h3-6,8H,7,9H2,1-2H3,(H2,16,20)
InChIKeyZPCUSXNRVLTZCJ-UHFFFAOYSA-N
XLogP1.83
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-3-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]benzenecarbothioamide
CID 107115558
3-methyl-4-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]benzenecarbothioamide
CID 114481804
3-[[cyclopropylmethyl(methyl)amino]methyl]-2-fluorobenzenecarbothioamide
CID 107115361
2-fluoro-3-[[methyl(2-methylpropyl)amino]methyl]benzenecarbothioamide
CID 107115321
2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]pyridine-3-carbothioamide
CID 61442220
1-(4-fluorophenyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]methanamine
CID 22196060
2-fluoro-3-[[methyl-[(2-methylcyclopropyl)methyl]amino]methyl]benzenecarbothioamide
CID 107115599
[4-fluoro-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]phenyl]methanamine
CID 64770261
[4-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]phenyl]methanamine
CID 61438389
3-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]naphthalen-2-amine
CID 61439662
6-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]pyridine-2-carbothioamide
CID 64589435
3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]pyridine-4-carbothioamide
CID 113269580

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]benzenecarbothioamide?
The IUPAC name of 2-fluoro-3-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]benzenecarbothioamide (CID 107115404) is 2-fluoro-3-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-3-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]benzenecarbothioamide?
The canonical SMILES for 2-fluoro-3-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]benzenecarbothioamide is CN(Cc1cnn(C)c1)Cc1cccc(C(N)=S)c1F.
What is the InChIKey of 2-fluoro-3-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]benzenecarbothioamide?
The InChIKey is ZPCUSXNRVLTZCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN4S/c1-18(7-10-6-17-19(2)8-10)9-11-4-3-5-12(13(11)15)14(16)20/h3-6,8H,7,9H2,1-2H3,(H2,16,20).
What are the key properties of 2-fluoro-3-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]benzenecarbothioamide?
2-fluoro-3-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]benzenecarbothioamide has a molecular weight of 292.38 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]benzenecarbothioamide is sourced from PubChem (CID 107115404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).