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

C15H22F2N2S — CID 107934779

IUPAC4-[butan-2-yl(butyl)amino]-2,3-difluorobenzenecarbothioamide
SMILESCCCCN(c1ccc(C(N)=S)c(F)c1F)C(C)CC
InChIInChI=1S/C15H22F2N2S/c1-4-6-9-19(10(3)5-2)12-8-7-11(15(18)20)13(16)14(12)17/h7-8,10H,4-6,9H2,1-3H3,(H2,18,20)
InChIKeyBMORYBAPDGUUQT-UHFFFAOYSA-N
MW300.42 g/mol
LogP4.00
Rot. Bonds7

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

4-[butan-2-yl(butyl)amino]-2,3-difluorobenzenecarbothioamide (PubChem CID 107934779) has the molecular formula C15H22F2N2S and a molecular weight of 300.42 g/mol. Its IUPAC name is 4-[butan-2-yl(butyl)amino]-2,3-difluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-[butan-2-yl(butyl)amino]-2,3-difluorobenzenecarbothioamide
PubChem CID107934779
Molecular FormulaC15H22F2N2S
Molecular Weight300.42 g/mol
Exact Mass300.15
IUPAC Name4-[butan-2-yl(butyl)amino]-2,3-difluorobenzenecarbothioamide
SMILESCCCCN(c1ccc(C(N)=S)c(F)c1F)C(C)CC
InChIInChI=1S/C15H22F2N2S/c1-4-6-9-19(10(3)5-2)12-8-7-11(15(18)20)13(16)14(12)17/h7-8,10H,4-6,9H2,1-3H3,(H2,18,20)
InChIKeyBMORYBAPDGUUQT-UHFFFAOYSA-N
XLogP4.00
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[butan-2-yl(butyl)amino]-2,3-difluorobenzenecarbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[butan-2-yl(butyl)amino]-3-fluorobenzenecarbothioamide
CID 63519781
5-bromo-2-[butan-2-yl(butyl)amino]benzenecarbothioamide
CID 114891578
4-[ethyl(methyl)amino]-2,3-difluorobenzenecarbothioamide
CID 107934512
2,3-difluoro-4-[3-hydroxypropyl(methyl)amino]benzenecarbothioamide
CID 114230224
4-[cyclopropyl(propyl)amino]-2,3-difluorobenzenecarbothioamide
CID 114017810
methyl 2-(4-carbamothioyl-2,3-difluoro-N-propan-2-ylanilino)acetate
CID 107934795
2-[butan-2-yl(butyl)amino]-5-chloro-N'-hydroxybenzenecarboximidamide
CID 76997736
4-bromo-2-[butan-2-yl(butyl)amino]-N'-hydroxybenzenecarboximidamide
CID 114903993
2-[butan-2-yl(butyl)amino]-4-chloro-N'-hydroxybenzenecarboximidamide
CID 76997753
2-bromo-3-fluoro-4-[methyl(4-methylpentan-2-yl)amino]benzenecarbothioamide
CID 107534919
2-bromo-1-N-butan-2-yl-1-N-butylbenzene-1,4-diamine
CID 63406245
2-(2-aminobutyl)-N-butan-2-yl-N-butyl-4-fluoroaniline
CID 63816560

Frequently Asked Questions

What is the IUPAC name of 4-[butan-2-yl(butyl)amino]-2,3-difluorobenzenecarbothioamide?
The IUPAC name of 4-[butan-2-yl(butyl)amino]-2,3-difluorobenzenecarbothioamide (CID 107934779) is 4-[butan-2-yl(butyl)amino]-2,3-difluorobenzenecarbothioamide.
What is the SMILES notation for 4-[butan-2-yl(butyl)amino]-2,3-difluorobenzenecarbothioamide?
The canonical SMILES for 4-[butan-2-yl(butyl)amino]-2,3-difluorobenzenecarbothioamide is CCCCN(c1ccc(C(N)=S)c(F)c1F)C(C)CC.
What is the InChIKey of 4-[butan-2-yl(butyl)amino]-2,3-difluorobenzenecarbothioamide?
The InChIKey is BMORYBAPDGUUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F2N2S/c1-4-6-9-19(10(3)5-2)12-8-7-11(15(18)20)13(16)14(12)17/h7-8,10H,4-6,9H2,1-3H3,(H2,18,20).
What are the key properties of 4-[butan-2-yl(butyl)amino]-2,3-difluorobenzenecarbothioamide?
4-[butan-2-yl(butyl)amino]-2,3-difluorobenzenecarbothioamide has a molecular weight of 300.42 g/mol, XLogP of 4.00, 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]-2,3-difluorobenzenecarbothioamide is sourced from PubChem (CID 107934779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).