2-fluoro-4-(1-methoxypropan-2-ylamino)benzenecarbothioamide

C11H15FN2OS — CID 115367760

IUPAC2-fluoro-4-(1-methoxypropan-2-ylamino)benzenecarbothioamide
SMILESCOCC(C)Nc1ccc(C(N)=S)c(F)c1
InChIInChI=1S/C11H15FN2OS/c1-7(6-15-2)14-8-3-4-9(11(13)16)10(12)5-8/h3-5,7,14H,6H2,1-2H3,(H2,13,16)
InChIKeyMAXWNMBRLDSUFB-UHFFFAOYSA-N
MW242.32 g/mol
LogP1.91
Rot. Bonds5

About 2-fluoro-4-(1-methoxypropan-2-ylamino)benzenecarbothioamide

2-fluoro-4-(1-methoxypropan-2-ylamino)benzenecarbothioamide (PubChem CID 115367760) has the molecular formula C11H15FN2OS and a molecular weight of 242.32 g/mol. Its IUPAC name is 2-fluoro-4-(1-methoxypropan-2-ylamino)benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-4-(1-methoxypropan-2-ylamino)benzenecarbothioamide
PubChem CID115367760
Molecular FormulaC11H15FN2OS
Molecular Weight242.32 g/mol
Exact Mass242.09
IUPAC Name2-fluoro-4-(1-methoxypropan-2-ylamino)benzenecarbothioamide
SMILESCOCC(C)Nc1ccc(C(N)=S)c(F)c1
InChIInChI=1S/C11H15FN2OS/c1-7(6-15-2)14-8-3-4-9(11(13)16)10(12)5-8/h3-5,7,14H,6H2,1-2H3,(H2,13,16)
InChIKeyMAXWNMBRLDSUFB-UHFFFAOYSA-N
XLogP1.91
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-(1-methoxybutan-2-ylamino)benzenecarbothioamide
CID 113295920
4-(butan-2-ylamino)-2-fluorobenzenecarbothioamide
CID 115367722
4-(1-methoxypropan-2-ylamino)-2-(trifluoromethyl)benzenecarbothioamide
CID 43138605
2-fluoro-4-(octan-2-ylamino)benzenecarbothioamide
CID 115368067
2-fluoro-4-(hexan-3-ylamino)benzenecarbothioamide
CID 113295888
2-fluoro-4-[4-(furan-2-yl)butan-2-ylamino]benzenecarbothioamide
CID 115368107
2-fluoro-4-N-(1-methoxypropan-2-yl)-1-N-methyl-1-N-propan-2-ylbenzene-1,4-diamine
CID 62536605
2-fluoro-4-(1-phenylpropylamino)benzenecarbothioamide
CID 115368247
2-methyl-4-(5-methylhexan-2-ylamino)benzenecarbothioamide
CID 81277688
2-fluoro-4-(1-pyridin-3-ylethylamino)benzenecarbothioamide
CID 115367935
4-(3,4-difluoroanilino)-2-fluorobenzenecarbothioamide
CID 115367816
2-fluoro-4-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]benzenecarbothioamide
CID 115368097

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(1-methoxypropan-2-ylamino)benzenecarbothioamide?
The IUPAC name of 2-fluoro-4-(1-methoxypropan-2-ylamino)benzenecarbothioamide (CID 115367760) is 2-fluoro-4-(1-methoxypropan-2-ylamino)benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-4-(1-methoxypropan-2-ylamino)benzenecarbothioamide?
The canonical SMILES for 2-fluoro-4-(1-methoxypropan-2-ylamino)benzenecarbothioamide is COCC(C)Nc1ccc(C(N)=S)c(F)c1.
What is the InChIKey of 2-fluoro-4-(1-methoxypropan-2-ylamino)benzenecarbothioamide?
The InChIKey is MAXWNMBRLDSUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN2OS/c1-7(6-15-2)14-8-3-4-9(11(13)16)10(12)5-8/h3-5,7,14H,6H2,1-2H3,(H2,13,16).
What are the key properties of 2-fluoro-4-(1-methoxypropan-2-ylamino)benzenecarbothioamide?
2-fluoro-4-(1-methoxypropan-2-ylamino)benzenecarbothioamide has a molecular weight of 242.32 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(1-methoxypropan-2-ylamino)benzenecarbothioamide is sourced from PubChem (CID 115367760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).