2-fluoro-4-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]benzenecarbothioamide

C13H15FN4OS — CID 115368097

IUPAC2-fluoro-4-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]benzenecarbothioamide
SMILESCOCCn1cc(Nc2ccc(C(N)=S)c(F)c2)cn1
InChIInChI=1S/C13H15FN4OS/c1-19-5-4-18-8-10(7-16-18)17-9-2-3-11(13(15)20)12(14)6-9/h2-3,6-8,17H,4-5H2,1H3,(H2,15,20)
InChIKeyMMWPDJOWHNQGJK-UHFFFAOYSA-N
MW294.36 g/mol
LogP2.05
Rot. Bonds6

About 2-fluoro-4-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]benzenecarbothioamide

2-fluoro-4-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]benzenecarbothioamide (PubChem CID 115368097) has the molecular formula C13H15FN4OS and a molecular weight of 294.36 g/mol. Its IUPAC name is 2-fluoro-4-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-4-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]benzenecarbothioamide
PubChem CID115368097
Molecular FormulaC13H15FN4OS
Molecular Weight294.36 g/mol
Exact Mass294.10
IUPAC Name2-fluoro-4-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]benzenecarbothioamide
SMILESCOCCn1cc(Nc2ccc(C(N)=S)c(F)c2)cn1
InChIInChI=1S/C13H15FN4OS/c1-19-5-4-18-8-10(7-16-18)17-9-2-3-11(13(15)20)12(14)6-9/h2-3,6-8,17H,4-5H2,1H3,(H2,15,20)
InChIKeyMMWPDJOWHNQGJK-UHFFFAOYSA-N
XLogP2.05
TPSA65.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyridine-2-carbothioamide
CID 115488387
3-bromo-4-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]benzenecarbothioamide
CID 82805280
4-(3,4-difluoroanilino)-2-fluorobenzenecarbothioamide
CID 115367816
3,5-difluoro-4-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]benzonitrile
CID 81293517
2-methyl-4-[(1-methylpyrazol-4-yl)amino]benzenecarbothioamide
CID 81276848
2-fluoro-4-(4-methoxy-3-methylanilino)benzenecarbothioamide
CID 115368090
2,3,5,6-tetrafluoro-N-[1-(2-methoxyethyl)pyrazol-4-yl]pyridin-4-amine
CID 133338800
2-fluoro-4-(1-methoxypropan-2-ylamino)benzenecarbothioamide
CID 115367760
2-fluoro-4-(1-methoxybutan-2-ylamino)benzenecarbothioamide
CID 113295920
1-ethyl-3-[1-(2-methoxyethyl)pyrazol-4-yl]thiourea
CID 115590262
N-ethyl-1-(2-methoxyethyl)pyrazol-4-amine
CID 43729152
[4-[2-(4-chloropyrazol-1-yl)ethoxy]-3-fluorophenyl]thiourea
CID 169359371

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]benzenecarbothioamide?
The IUPAC name of 2-fluoro-4-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]benzenecarbothioamide (CID 115368097) is 2-fluoro-4-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-4-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]benzenecarbothioamide?
The canonical SMILES for 2-fluoro-4-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]benzenecarbothioamide is COCCn1cc(Nc2ccc(C(N)=S)c(F)c2)cn1.
What is the InChIKey of 2-fluoro-4-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]benzenecarbothioamide?
The InChIKey is MMWPDJOWHNQGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4OS/c1-19-5-4-18-8-10(7-16-18)17-9-2-3-11(13(15)20)12(14)6-9/h2-3,6-8,17H,4-5H2,1H3,(H2,15,20).
What are the key properties of 2-fluoro-4-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]benzenecarbothioamide?
2-fluoro-4-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]benzenecarbothioamide has a molecular weight of 294.36 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]benzenecarbothioamide is sourced from PubChem (CID 115368097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).