4-[butan-2-yl(butyl)amino]-3-fluorobenzenecarbothioamide

C15H23FN2S — CID 63519781

IUPAC4-[butan-2-yl(butyl)amino]-3-fluorobenzenecarbothioamide
SMILESCCCCN(c1ccc(C(N)=S)cc1F)C(C)CC
InChIInChI=1S/C15H23FN2S/c1-4-6-9-18(11(3)5-2)14-8-7-12(15(17)19)10-13(14)16/h7-8,10-11H,4-6,9H2,1-3H3,(H2,17,19)
InChIKeyBEKOICDDTCUYQT-UHFFFAOYSA-N
MW282.43 g/mol
LogP3.86
Rot. Bonds7

About 4-[butan-2-yl(butyl)amino]-3-fluorobenzenecarbothioamide

4-[butan-2-yl(butyl)amino]-3-fluorobenzenecarbothioamide (PubChem CID 63519781) has the molecular formula C15H23FN2S and a molecular weight of 282.43 g/mol. Its IUPAC name is 4-[butan-2-yl(butyl)amino]-3-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-[butan-2-yl(butyl)amino]-3-fluorobenzenecarbothioamide
PubChem CID63519781
Molecular FormulaC15H23FN2S
Molecular Weight282.43 g/mol
Exact Mass282.16
IUPAC Name4-[butan-2-yl(butyl)amino]-3-fluorobenzenecarbothioamide
SMILESCCCCN(c1ccc(C(N)=S)cc1F)C(C)CC
InChIInChI=1S/C15H23FN2S/c1-4-6-9-18(11(3)5-2)14-8-7-12(15(17)19)10-13(14)16/h7-8,10-11H,4-6,9H2,1-3H3,(H2,17,19)
InChIKeyBEKOICDDTCUYQT-UHFFFAOYSA-N
XLogP3.86
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[butan-2-yl(butyl)amino]-2,3-difluorobenzenecarbothioamide
CID 107934779
5-bromo-2-[butan-2-yl(butyl)amino]benzenecarbothioamide
CID 114891578
3-fluoro-4-[methyl(2-methylbutyl)amino]benzenecarbothioamide
CID 43657911
3-chloro-4-[pentyl(propan-2-yl)amino]benzenecarbothioamide
CID 63519079
N-butan-2-yl-N-butyl-2-fluoro-4-(methylaminomethyl)aniline
CID 55005435
4-[butan-2-yl(ethyl)amino]-3-fluorobenzenecarboximidamide
CID 43658301
2-(N-butan-2-yl-4-carbamoyl-2-fluoroanilino)acetic acid
CID 54926073
4-[butan-2-yl(methyl)amino]-3-methylbenzenecarbothioamide
CID 60930184
4-[[butan-2-yl(methyl)amino]methyl]-3-fluorobenzenecarbothioamide
CID 43272941
4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-fluorobenzenecarbothioamide
CID 79377057
3-amino-4-[butan-2-yl(butyl)amino]-N,N-dimethylbenzamide
CID 82992945
3-methyl-4-[propan-2-yl(propyl)amino]benzenecarbothioamide
CID 54934148

Frequently Asked Questions

What is the IUPAC name of 4-[butan-2-yl(butyl)amino]-3-fluorobenzenecarbothioamide?
The IUPAC name of 4-[butan-2-yl(butyl)amino]-3-fluorobenzenecarbothioamide (CID 63519781) is 4-[butan-2-yl(butyl)amino]-3-fluorobenzenecarbothioamide.
What is the SMILES notation for 4-[butan-2-yl(butyl)amino]-3-fluorobenzenecarbothioamide?
The canonical SMILES for 4-[butan-2-yl(butyl)amino]-3-fluorobenzenecarbothioamide is CCCCN(c1ccc(C(N)=S)cc1F)C(C)CC.
What is the InChIKey of 4-[butan-2-yl(butyl)amino]-3-fluorobenzenecarbothioamide?
The InChIKey is BEKOICDDTCUYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23FN2S/c1-4-6-9-18(11(3)5-2)14-8-7-12(15(17)19)10-13(14)16/h7-8,10-11H,4-6,9H2,1-3H3,(H2,17,19).
What are the key properties of 4-[butan-2-yl(butyl)amino]-3-fluorobenzenecarbothioamide?
4-[butan-2-yl(butyl)amino]-3-fluorobenzenecarbothioamide has a molecular weight of 282.43 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[butan-2-yl(butyl)amino]-3-fluorobenzenecarbothioamide is sourced from PubChem (CID 63519781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).