5-bromo-2-[2-(dimethylamino)ethyl-propylamino]benzenecarbothioamide

C14H22BrN3S — CID 114891660

IUPAC5-bromo-2-[2-(dimethylamino)ethyl-propylamino]benzenecarbothioamide
SMILESCCCN(CCN(C)C)c1ccc(Br)cc1C(N)=S
InChIInChI=1S/C14H22BrN3S/c1-4-7-18(9-8-17(2)3)13-6-5-11(15)10-12(13)14(16)19/h5-6,10H,4,7-9H2,1-3H3,(H2,16,19)
InChIKeySCGMRYYWTAILNX-UHFFFAOYSA-N
MW344.32 g/mol
LogP2.86
Rot. Bonds7

About 5-bromo-2-[2-(dimethylamino)ethyl-propylamino]benzenecarbothioamide

5-bromo-2-[2-(dimethylamino)ethyl-propylamino]benzenecarbothioamide (PubChem CID 114891660) has the molecular formula C14H22BrN3S and a molecular weight of 344.32 g/mol. Its IUPAC name is 5-bromo-2-[2-(dimethylamino)ethyl-propylamino]benzenecarbothioamide.

Molecular Properties

Compound Name5-bromo-2-[2-(dimethylamino)ethyl-propylamino]benzenecarbothioamide
PubChem CID114891660
Molecular FormulaC14H22BrN3S
Molecular Weight344.32 g/mol
Exact Mass343.07
IUPAC Name5-bromo-2-[2-(dimethylamino)ethyl-propylamino]benzenecarbothioamide
SMILESCCCN(CCN(C)C)c1ccc(Br)cc1C(N)=S
InChIInChI=1S/C14H22BrN3S/c1-4-7-18(9-8-17(2)3)13-6-5-11(15)10-12(13)14(16)19/h5-6,10H,4,7-9H2,1-3H3,(H2,16,19)
InChIKeySCGMRYYWTAILNX-UHFFFAOYSA-N
XLogP2.86
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-[methyl(propyl)amino]benzenecarbothioamide
CID 114891329
5-bromo-2-[methyl(pentan-3-yl)amino]benzenecarbothioamide
CID 114891374
5-bromo-2-[butan-2-yl(butyl)amino]benzenecarbothioamide
CID 114891578
5-bromo-2-[2-(dimethylamino)ethoxy]benzenecarbothioamide
CID 20992605
methyl 3-[4-bromo-2-carbamothioyl-N-(2-methoxyethyl)anilino]propanoate
CID 114891984
5-bromo-2-[methyl(2-phenylethyl)amino]benzenecarbothioamide
CID 114891869
5-bromo-2-[ethyl(furan-2-ylmethyl)amino]benzenecarbothioamide
CID 114891439
5-bromo-2-[(4-bromothiophen-2-yl)methyl-methylamino]benzenecarbothioamide
CID 114891555
5-bromo-2-(dibutylamino)benzenecarboximidamide
CID 114892850
1-[5-bromo-2-[methyl(propyl)amino]phenyl]ethanone
CID 82967352
2-(2-amino-4-bromo-N-propylanilino)ethanol
CID 61424928
5-bromo-2-[(1-ethylpiperidin-4-yl)-methylamino]benzenecarbothioamide
CID 114891586

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[2-(dimethylamino)ethyl-propylamino]benzenecarbothioamide?
The IUPAC name of 5-bromo-2-[2-(dimethylamino)ethyl-propylamino]benzenecarbothioamide (CID 114891660) is 5-bromo-2-[2-(dimethylamino)ethyl-propylamino]benzenecarbothioamide.
What is the SMILES notation for 5-bromo-2-[2-(dimethylamino)ethyl-propylamino]benzenecarbothioamide?
The canonical SMILES for 5-bromo-2-[2-(dimethylamino)ethyl-propylamino]benzenecarbothioamide is CCCN(CCN(C)C)c1ccc(Br)cc1C(N)=S.
What is the InChIKey of 5-bromo-2-[2-(dimethylamino)ethyl-propylamino]benzenecarbothioamide?
The InChIKey is SCGMRYYWTAILNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3S/c1-4-7-18(9-8-17(2)3)13-6-5-11(15)10-12(13)14(16)19/h5-6,10H,4,7-9H2,1-3H3,(H2,16,19).
What are the key properties of 5-bromo-2-[2-(dimethylamino)ethyl-propylamino]benzenecarbothioamide?
5-bromo-2-[2-(dimethylamino)ethyl-propylamino]benzenecarbothioamide has a molecular weight of 344.32 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[2-(dimethylamino)ethyl-propylamino]benzenecarbothioamide is sourced from PubChem (CID 114891660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).