2-[2-(diethylamino)ethylamino]benzenecarbothioamide

C13H21N3S — CID 28601052

IUPAC2-[2-(diethylamino)ethylamino]benzenecarbothioamide
SMILESCCN(CC)CCNc1ccccc1C(N)=S
InChIInChI=1S/C13H21N3S/c1-3-16(4-2)10-9-15-12-8-6-5-7-11(12)13(14)17/h5-8,15H,3-4,9-10H2,1-2H3,(H2,14,17)
InChIKeyZAFTUPDAYIZBCD-UHFFFAOYSA-N
MW251.40 g/mol
LogP2.07
Rot. Bonds7

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

2-[2-(diethylamino)ethylamino]benzenecarbothioamide (PubChem CID 28601052) has the molecular formula C13H21N3S and a molecular weight of 251.40 g/mol. Its IUPAC name is 2-[2-(diethylamino)ethylamino]benzenecarbothioamide.

Molecular Properties

Compound Name2-[2-(diethylamino)ethylamino]benzenecarbothioamide
PubChem CID28601052
Molecular FormulaC13H21N3S
Molecular Weight251.40 g/mol
Exact Mass251.15
IUPAC Name2-[2-(diethylamino)ethylamino]benzenecarbothioamide
SMILESCCN(CC)CCNc1ccccc1C(N)=S
InChIInChI=1S/C13H21N3S/c1-3-16(4-2)10-9-15-12-8-6-5-7-11(12)13(14)17/h5-8,15H,3-4,9-10H2,1-2H3,(H2,14,17)
InChIKeyZAFTUPDAYIZBCD-UHFFFAOYSA-N
XLogP2.07
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.40
LogP ≤ 52.07
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

4-bromo-2-[2-(diethylamino)ethylamino]benzenecarbothioamide
CID 114902578
2-(2-fluoroethylamino)benzenecarbothioamide
CID 130504409
2-[3-(N-methylanilino)propylamino]benzenecarbothioamide
CID 28601359
N-[2-(2-aminophenyl)phenyl]-N',N'-diethylethane-1,2-diamine
CID 12714490
2-chloro-6-[3-(diethylamino)propylamino]benzenecarbothioamide
CID 62501763
2-(4-methylpentylamino)benzenecarbothioamide
CID 63004209
2-[2-(2-methylphenyl)ethylamino]benzenecarbothioamide
CID 79749161
2-[3-(diethylamino)propylsulfamoyl]benzenecarbothioamide
CID 29269755
2-[2-(diethylamino)ethylamino]cyclohepta-2,4,6-trien-1-one;dihydrochloride
CID 138398310
2-(butan-2-ylamino)benzenecarbothioamide
CID 43199919
3-N-[2-(diethylamino)ethyl]-2-methylbenzene-1,3-diamine
CID 63076066
2-[2-(diethylamino)ethylamino]pyridine-4-carbothioamide
CID 24711843

Frequently Asked Questions

What is the IUPAC name of 2-[2-(diethylamino)ethylamino]benzenecarbothioamide?
The IUPAC name of 2-[2-(diethylamino)ethylamino]benzenecarbothioamide (CID 28601052) is 2-[2-(diethylamino)ethylamino]benzenecarbothioamide.
What is the SMILES notation for 2-[2-(diethylamino)ethylamino]benzenecarbothioamide?
The canonical SMILES for 2-[2-(diethylamino)ethylamino]benzenecarbothioamide is CCN(CC)CCNc1ccccc1C(N)=S.
What is the InChIKey of 2-[2-(diethylamino)ethylamino]benzenecarbothioamide?
The InChIKey is ZAFTUPDAYIZBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3S/c1-3-16(4-2)10-9-15-12-8-6-5-7-11(12)13(14)17/h5-8,15H,3-4,9-10H2,1-2H3,(H2,14,17).
What are the key properties of 2-[2-(diethylamino)ethylamino]benzenecarbothioamide?
2-[2-(diethylamino)ethylamino]benzenecarbothioamide has a molecular weight of 251.40 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(diethylamino)ethylamino]benzenecarbothioamide is sourced from PubChem (CID 28601052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).