4-bromo-N-[2-(diethylamino)ethylcarbamothioyl]benzamide

C14H20BrN3OS — CID 54791437

IUPAC4-bromo-N-[2-(diethylamino)ethylcarbamothioyl]benzamide
SMILESCCN(CC)CCNC(=S)NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C14H20BrN3OS/c1-3-18(4-2)10-9-16-14(20)17-13(19)11-5-7-12(15)8-6-11/h5-8H,3-4,9-10H2,1-2H3,(H2,16,17,19,20)
InChIKeyJBZFSLABPWCGRV-UHFFFAOYSA-N
MW358.31 g/mol
LogP2.40
Rot. Bonds6

About 4-bromo-N-[2-(diethylamino)ethylcarbamothioyl]benzamide

4-bromo-N-[2-(diethylamino)ethylcarbamothioyl]benzamide (PubChem CID 54791437) has the molecular formula C14H20BrN3OS and a molecular weight of 358.31 g/mol. Its IUPAC name is 4-bromo-N-[2-(diethylamino)ethylcarbamothioyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[2-(diethylamino)ethylcarbamothioyl]benzamide
PubChem CID54791437
Molecular FormulaC14H20BrN3OS
Molecular Weight358.31 g/mol
Exact Mass357.05
IUPAC Name4-bromo-N-[2-(diethylamino)ethylcarbamothioyl]benzamide
SMILESCCN(CC)CCNC(=S)NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C14H20BrN3OS/c1-3-18(4-2)10-9-16-14(20)17-13(19)11-5-7-12(15)8-6-11/h5-8H,3-4,9-10H2,1-2H3,(H2,16,17,19,20)
InChIKeyJBZFSLABPWCGRV-UHFFFAOYSA-N
XLogP2.40
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.31
LogP ≤ 52.40
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-N-[2-(dimethylamino)ethylcarbamothioyl]benzamide
CID 54791375
N-[2-(diethylamino)ethylcarbamothioyl]-4-hexoxybenzamide
CID 17218552
5-bromo-2-butoxy-N-[2-(diethylamino)ethylcarbamothioyl]benzamide
CID 17218571
4-bromo-N-(prop-2-enylcarbamothioyl)benzamide
CID 54792076
3-bromo-N-[[4-[2-(diethylamino)ethylcarbamoyl]phenyl]carbamothioyl]-4-methoxybenzamide
CID 17230007
4-[(4-bromophenyl)sulfonylamino]-N-[2-(diethylamino)ethyl]benzamide
CID 3291122
4-tert-butyl-N-[2-(diethylamino)ethyl]benzamide
CID 19165344
N-[2-(diethylamino)ethyl]-4-(dimethylamino)benzamide
CID 47101000
3-bromo-N-[2-(diethylamino)ethyl]benzamide;hydrochloride
CID 2941785
3-bromo-N-(propylcarbamothioyl)benzamide
CID 54791594
3-[(4-bromobenzoyl)carbamothioylamino]-N,N-diethylbenzamide
CID 54791581
4-amino-N-[2-(diethylamino)ethyl]benzamide;copper;hydrochloride
CID 70426685

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-(diethylamino)ethylcarbamothioyl]benzamide?
The IUPAC name of 4-bromo-N-[2-(diethylamino)ethylcarbamothioyl]benzamide (CID 54791437) is 4-bromo-N-[2-(diethylamino)ethylcarbamothioyl]benzamide.
What is the SMILES notation for 4-bromo-N-[2-(diethylamino)ethylcarbamothioyl]benzamide?
The canonical SMILES for 4-bromo-N-[2-(diethylamino)ethylcarbamothioyl]benzamide is CCN(CC)CCNC(=S)NC(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[2-(diethylamino)ethylcarbamothioyl]benzamide?
The InChIKey is JBZFSLABPWCGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3OS/c1-3-18(4-2)10-9-16-14(20)17-13(19)11-5-7-12(15)8-6-11/h5-8H,3-4,9-10H2,1-2H3,(H2,16,17,19,20).
What are the key properties of 4-bromo-N-[2-(diethylamino)ethylcarbamothioyl]benzamide?
4-bromo-N-[2-(diethylamino)ethylcarbamothioyl]benzamide has a molecular weight of 358.31 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-(diethylamino)ethylcarbamothioyl]benzamide is sourced from PubChem (CID 54791437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).