2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-6-fluorobenzenecarbothioamide

C14H17FN4S — CID 115990211

IUPAC2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-6-fluorobenzenecarbothioamide
SMILESCCc1nn(C)cc1CNc1cccc(F)c1C(N)=S
InChIInChI=1S/C14H17FN4S/c1-3-11-9(8-19(2)18-11)7-17-12-6-4-5-10(15)13(12)14(16)20/h4-6,8,17H,3,7H2,1-2H3,(H2,16,20)
InChIKeyPBDZHLIPQPGVFU-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.37
Rot. Bonds5

About 2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-6-fluorobenzenecarbothioamide

2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-6-fluorobenzenecarbothioamide (PubChem CID 115990211) has the molecular formula C14H17FN4S and a molecular weight of 292.38 g/mol. Its IUPAC name is 2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-6-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-6-fluorobenzenecarbothioamide
PubChem CID115990211
Molecular FormulaC14H17FN4S
Molecular Weight292.38 g/mol
Exact Mass292.12
IUPAC Name2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-6-fluorobenzenecarbothioamide
SMILESCCc1nn(C)cc1CNc1cccc(F)c1C(N)=S
InChIInChI=1S/C14H17FN4S/c1-3-11-9(8-19(2)18-11)7-17-12-6-4-5-10(15)13(12)14(16)20/h4-6,8,17H,3,7H2,1-2H3,(H2,16,20)
InChIKeyPBDZHLIPQPGVFU-UHFFFAOYSA-N
XLogP2.37
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2,3-difluoroaniline
CID 112668970
3-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-methylbenzene-1,3-diamine
CID 112668224
2-fluoro-6-[(2-methylphenyl)methylamino]benzenecarbothioamide
CID 79512483
2-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4-fluorobenzene-1,2-diamine
CID 112668229
4-chloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-fluoroaniline
CID 112668861
2-[(5-ethylthiophen-2-yl)methylamino]-6-fluorobenzenecarbothioamide
CID 106010326
4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-fluorobenzoic acid
CID 115991752
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]cinnolin-4-amine
CID 115990483
2-bromo-6-[(3-ethyl-1-methylpyrazol-4-yl)amino]benzenecarbothioamide
CID 107463322
4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-fluorobenzenesulfonamide
CID 115990498
3-[[(3-ethyl-1-methylpyrazol-4-yl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 107463393
2-fluoro-6-(pentylamino)benzenecarbothioamide
CID 79513321

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-6-fluorobenzenecarbothioamide?
The IUPAC name of 2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-6-fluorobenzenecarbothioamide (CID 115990211) is 2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-6-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-6-fluorobenzenecarbothioamide?
The canonical SMILES for 2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-6-fluorobenzenecarbothioamide is CCc1nn(C)cc1CNc1cccc(F)c1C(N)=S.
What is the InChIKey of 2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-6-fluorobenzenecarbothioamide?
The InChIKey is PBDZHLIPQPGVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN4S/c1-3-11-9(8-19(2)18-11)7-17-12-6-4-5-10(15)13(12)14(16)20/h4-6,8,17H,3,7H2,1-2H3,(H2,16,20).
What are the key properties of 2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-6-fluorobenzenecarbothioamide?
2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-6-fluorobenzenecarbothioamide has a molecular weight of 292.38 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-6-fluorobenzenecarbothioamide is sourced from PubChem (CID 115990211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).