5-bromo-2-[butan-2-yl(butyl)amino]benzenecarbothioamide

C15H23BrN2S — CID 114891578

IUPAC5-bromo-2-[butan-2-yl(butyl)amino]benzenecarbothioamide
SMILESCCCCN(c1ccc(Br)cc1C(N)=S)C(C)CC
InChIInChI=1S/C15H23BrN2S/c1-4-6-9-18(11(3)5-2)14-8-7-12(16)10-13(14)15(17)19/h7-8,10-11H,4-6,9H2,1-3H3,(H2,17,19)
InChIKeyVFSZCFRONZZIPD-UHFFFAOYSA-N
MW343.33 g/mol
LogP4.49
Rot. Bonds7

About 5-bromo-2-[butan-2-yl(butyl)amino]benzenecarbothioamide

5-bromo-2-[butan-2-yl(butyl)amino]benzenecarbothioamide (PubChem CID 114891578) has the molecular formula C15H23BrN2S and a molecular weight of 343.33 g/mol. Its IUPAC name is 5-bromo-2-[butan-2-yl(butyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name5-bromo-2-[butan-2-yl(butyl)amino]benzenecarbothioamide
PubChem CID114891578
Molecular FormulaC15H23BrN2S
Molecular Weight343.33 g/mol
Exact Mass342.08
IUPAC Name5-bromo-2-[butan-2-yl(butyl)amino]benzenecarbothioamide
SMILESCCCCN(c1ccc(Br)cc1C(N)=S)C(C)CC
InChIInChI=1S/C15H23BrN2S/c1-4-6-9-18(11(3)5-2)14-8-7-12(16)10-13(14)15(17)19/h7-8,10-11H,4-6,9H2,1-3H3,(H2,17,19)
InChIKeyVFSZCFRONZZIPD-UHFFFAOYSA-N
XLogP4.49
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.33
LogP ≤ 54.49
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
4-bromo-2-[butan-2-yl(butyl)amino]-N'-hydroxybenzenecarboximidamide
CID 114903993
5-bromo-2-[methyl(propyl)amino]benzenecarbothioamide
CID 114891329
4-[butan-2-yl(butyl)amino]-3-fluorobenzenecarbothioamide
CID 63519781
5-bromo-2-[methyl(pentan-3-yl)amino]benzenecarbothioamide
CID 114891374
2-bromo-1-N-butan-2-yl-1-N-butylbenzene-1,4-diamine
CID 63406245
5-chloro-2-[pentyl(propan-2-yl)amino]benzenecarbothioamide
CID 55225001
5-bromo-2-[butan-2-yl(ethyl)amino]-N'-hydroxybenzenecarboximidamide
CID 114892396
5-bromo-2-[2-(dimethylamino)ethyl-propylamino]benzenecarbothioamide
CID 114891660
4-bromo-2-[butan-2-yl(butyl)amino]benzaldehyde
CID 63534451
4-[(1R)-1-aminoethyl]-2-bromo-N-butan-2-yl-N-butylaniline
CID 78944493
2-[butan-2-yl(butyl)amino]-5-chloro-N'-hydroxybenzenecarboximidamide
CID 76997736

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[butan-2-yl(butyl)amino]benzenecarbothioamide?
The IUPAC name of 5-bromo-2-[butan-2-yl(butyl)amino]benzenecarbothioamide (CID 114891578) is 5-bromo-2-[butan-2-yl(butyl)amino]benzenecarbothioamide.
What is the SMILES notation for 5-bromo-2-[butan-2-yl(butyl)amino]benzenecarbothioamide?
The canonical SMILES for 5-bromo-2-[butan-2-yl(butyl)amino]benzenecarbothioamide is CCCCN(c1ccc(Br)cc1C(N)=S)C(C)CC.
What is the InChIKey of 5-bromo-2-[butan-2-yl(butyl)amino]benzenecarbothioamide?
The InChIKey is VFSZCFRONZZIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2S/c1-4-6-9-18(11(3)5-2)14-8-7-12(16)10-13(14)15(17)19/h7-8,10-11H,4-6,9H2,1-3H3,(H2,17,19).
What are the key properties of 5-bromo-2-[butan-2-yl(butyl)amino]benzenecarbothioamide?
5-bromo-2-[butan-2-yl(butyl)amino]benzenecarbothioamide has a molecular weight of 343.33 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[butan-2-yl(butyl)amino]benzenecarbothioamide is sourced from PubChem (CID 114891578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).