4-bromo-2-[2-(diethylamino)ethylamino]benzenecarbothioamide

C13H20BrN3S — CID 114902578

IUPAC4-bromo-2-[2-(diethylamino)ethylamino]benzenecarbothioamide
SMILESCCN(CC)CCNc1cc(Br)ccc1C(N)=S
InChIInChI=1S/C13H20BrN3S/c1-3-17(4-2)8-7-16-12-9-10(14)5-6-11(12)13(15)18/h5-6,9,16H,3-4,7-8H2,1-2H3,(H2,15,18)
InChIKeyYPSFKPJXPINXOK-UHFFFAOYSA-N
MW330.30 g/mol
LogP2.84
Rot. Bonds7

About 4-bromo-2-[2-(diethylamino)ethylamino]benzenecarbothioamide

4-bromo-2-[2-(diethylamino)ethylamino]benzenecarbothioamide (PubChem CID 114902578) has the molecular formula C13H20BrN3S and a molecular weight of 330.30 g/mol. Its IUPAC name is 4-bromo-2-[2-(diethylamino)ethylamino]benzenecarbothioamide.

Molecular Properties

Compound Name4-bromo-2-[2-(diethylamino)ethylamino]benzenecarbothioamide
PubChem CID114902578
Molecular FormulaC13H20BrN3S
Molecular Weight330.30 g/mol
Exact Mass329.06
IUPAC Name4-bromo-2-[2-(diethylamino)ethylamino]benzenecarbothioamide
SMILESCCN(CC)CCNc1cc(Br)ccc1C(N)=S
InChIInChI=1S/C13H20BrN3S/c1-3-17(4-2)8-7-16-12-9-10(14)5-6-11(12)13(15)18/h5-6,9,16H,3-4,7-8H2,1-2H3,(H2,15,18)
InChIKeyYPSFKPJXPINXOK-UHFFFAOYSA-N
XLogP2.84
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(diethylamino)ethylamino]benzenecarbothioamide
CID 28601052
4-bromo-1-N-[2-(diethylamino)ethyl]benzene-1,2-diamine
CID 28902518
4-bromo-2-(3-butoxypropylamino)benzenecarbothioamide
CID 114903527
4-bromo-2-[2-(methylsulfamoyl)ethylamino]benzenecarbothioamide
CID 106339245
5-bromo-2-(propylamino)benzenecarbothioamide
CID 114891112
4-bromo-2-[2-(4-methylcyclohexyl)ethylamino]benzenecarbothioamide
CID 114903264
4-bromo-2-[2-[ethyl(methyl)amino]ethylamino]benzoic acid
CID 114907266
3-(5-bromo-2-carbamothioylanilino)-N-(2-methylpropyl)propanamide
CID 114903494
4-bromo-2-[2-(propan-2-ylamino)ethylamino]benzamide
CID 114905463
4-bromo-2-[(2-methyl-2-methylsulfonylpropyl)amino]benzenecarbothioamide
CID 114903357
4-bromo-2-[(4-methylcyclohexyl)methylamino]benzenecarbothioamide
CID 114903210
4-bromo-2-(propylsulfamoylamino)benzenecarbothioamide
CID 107799023

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[2-(diethylamino)ethylamino]benzenecarbothioamide?
The IUPAC name of 4-bromo-2-[2-(diethylamino)ethylamino]benzenecarbothioamide (CID 114902578) is 4-bromo-2-[2-(diethylamino)ethylamino]benzenecarbothioamide.
What is the SMILES notation for 4-bromo-2-[2-(diethylamino)ethylamino]benzenecarbothioamide?
The canonical SMILES for 4-bromo-2-[2-(diethylamino)ethylamino]benzenecarbothioamide is CCN(CC)CCNc1cc(Br)ccc1C(N)=S.
What is the InChIKey of 4-bromo-2-[2-(diethylamino)ethylamino]benzenecarbothioamide?
The InChIKey is YPSFKPJXPINXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3S/c1-3-17(4-2)8-7-16-12-9-10(14)5-6-11(12)13(15)18/h5-6,9,16H,3-4,7-8H2,1-2H3,(H2,15,18).
What are the key properties of 4-bromo-2-[2-(diethylamino)ethylamino]benzenecarbothioamide?
4-bromo-2-[2-(diethylamino)ethylamino]benzenecarbothioamide has a molecular weight of 330.30 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[2-(diethylamino)ethylamino]benzenecarbothioamide is sourced from PubChem (CID 114902578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).