4-(butan-2-ylamino)-2-fluorobenzenecarbothioamide

C11H15FN2S — CID 115367722

IUPAC4-(butan-2-ylamino)-2-fluorobenzenecarbothioamide
SMILESCCC(C)Nc1ccc(C(N)=S)c(F)c1
InChIInChI=1S/C11H15FN2S/c1-3-7(2)14-8-4-5-9(11(13)15)10(12)6-8/h4-7,14H,3H2,1-2H3,(H2,13,15)
InChIKeyHQXAIYIQSGDIHF-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.67
Rot. Bonds4

About 4-(butan-2-ylamino)-2-fluorobenzenecarbothioamide

4-(butan-2-ylamino)-2-fluorobenzenecarbothioamide (PubChem CID 115367722) has the molecular formula C11H15FN2S and a molecular weight of 226.32 g/mol. Its IUPAC name is 4-(butan-2-ylamino)-2-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-(butan-2-ylamino)-2-fluorobenzenecarbothioamide
PubChem CID115367722
Molecular FormulaC11H15FN2S
Molecular Weight226.32 g/mol
Exact Mass226.09
IUPAC Name4-(butan-2-ylamino)-2-fluorobenzenecarbothioamide
SMILESCCC(C)Nc1ccc(C(N)=S)c(F)c1
InChIInChI=1S/C11H15FN2S/c1-3-7(2)14-8-4-5-9(11(13)15)10(12)6-8/h4-7,14H,3H2,1-2H3,(H2,13,15)
InChIKeyHQXAIYIQSGDIHF-UHFFFAOYSA-N
XLogP2.67
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-(1-methoxypropan-2-ylamino)benzenecarbothioamide
CID 115367760
2-fluoro-4-(octan-2-ylamino)benzenecarbothioamide
CID 115368067
2-fluoro-4-(hexan-3-ylamino)benzenecarbothioamide
CID 113295888
2-fluoro-4-(1-methoxybutan-2-ylamino)benzenecarbothioamide
CID 113295920
2-fluoro-4-(1-phenylpropylamino)benzenecarbothioamide
CID 115368247
2-fluoro-4-[4-(furan-2-yl)butan-2-ylamino]benzenecarbothioamide
CID 115368107
4-(butan-2-ylamino)-2-chlorobenzamide
CID 43736488
1-N-butan-2-yl-4-fluorobenzene-1,3-diamine
CID 79678033
2-bromo-4-[1-(diethylamino)propan-2-ylamino]benzenecarbothioamide
CID 107277683
2-fluoro-4-(1-pyridin-3-ylethylamino)benzenecarbothioamide
CID 115367935
4-(3,4-difluoroanilino)-2-fluorobenzenecarbothioamide
CID 115367816
2-methyl-4-(pentan-3-ylamino)benzenecarbothioamide
CID 81279004

Frequently Asked Questions

What is the IUPAC name of 4-(butan-2-ylamino)-2-fluorobenzenecarbothioamide?
The IUPAC name of 4-(butan-2-ylamino)-2-fluorobenzenecarbothioamide (CID 115367722) is 4-(butan-2-ylamino)-2-fluorobenzenecarbothioamide.
What is the SMILES notation for 4-(butan-2-ylamino)-2-fluorobenzenecarbothioamide?
The canonical SMILES for 4-(butan-2-ylamino)-2-fluorobenzenecarbothioamide is CCC(C)Nc1ccc(C(N)=S)c(F)c1.
What is the InChIKey of 4-(butan-2-ylamino)-2-fluorobenzenecarbothioamide?
The InChIKey is HQXAIYIQSGDIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN2S/c1-3-7(2)14-8-4-5-9(11(13)15)10(12)6-8/h4-7,14H,3H2,1-2H3,(H2,13,15).
What are the key properties of 4-(butan-2-ylamino)-2-fluorobenzenecarbothioamide?
4-(butan-2-ylamino)-2-fluorobenzenecarbothioamide has a molecular weight of 226.32 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butan-2-ylamino)-2-fluorobenzenecarbothioamide is sourced from PubChem (CID 115367722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).