5-bromo-N-(diethylcarbamothioyl)-2-(3-methylbutoxy)benzamide

C17H25BrN2O2S — CID 17351006

IUPAC5-bromo-N-(diethylcarbamothioyl)-2-(3-methylbutoxy)benzamide
SMILESCCN(CC)C(=S)NC(=O)c1cc(Br)ccc1OCCC(C)C
InChIInChI=1S/C17H25BrN2O2S/c1-5-20(6-2)17(23)19-16(21)14-11-13(18)7-8-15(14)22-10-9-12(3)4/h7-8,11-12H,5-6,9-10H2,1-4H3,(H,19,21,23)
InChIKeyDIGBCZACQXEUOC-UHFFFAOYSA-N
MW401.37 g/mol
LogP4.23
Rot. Bonds7

About 5-bromo-N-(diethylcarbamothioyl)-2-(3-methylbutoxy)benzamide

5-bromo-N-(diethylcarbamothioyl)-2-(3-methylbutoxy)benzamide (PubChem CID 17351006) has the molecular formula C17H25BrN2O2S and a molecular weight of 401.37 g/mol. Its IUPAC name is 5-bromo-N-(diethylcarbamothioyl)-2-(3-methylbutoxy)benzamide.

Molecular Properties

Compound Name5-bromo-N-(diethylcarbamothioyl)-2-(3-methylbutoxy)benzamide
PubChem CID17351006
Molecular FormulaC17H25BrN2O2S
Molecular Weight401.37 g/mol
Exact Mass400.08
IUPAC Name5-bromo-N-(diethylcarbamothioyl)-2-(3-methylbutoxy)benzamide
SMILESCCN(CC)C(=S)NC(=O)c1cc(Br)ccc1OCCC(C)C
InChIInChI=1S/C17H25BrN2O2S/c1-5-20(6-2)17(23)19-16(21)14-11-13(18)7-8-15(14)22-10-9-12(3)4/h7-8,11-12H,5-6,9-10H2,1-4H3,(H,19,21,23)
InChIKeyDIGBCZACQXEUOC-UHFFFAOYSA-N
XLogP4.23
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.37
LogP ≤ 54.23
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-(3-methylbutoxy)-N-(propan-2-ylcarbamothioyl)benzamide
CID 17351056
5-bromo-N-(dipropylcarbamothioyl)-2-propoxybenzamide
CID 17352064
5-bromo-N-(butylcarbamothioyl)-2-(3-methylbutoxy)benzamide
CID 17143050
5-bromo-2-(3-methylbutoxy)benzamide
CID 67555588
5-bromo-N-[(3-ethoxypropanoylamino)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17358076
N-[(4-acetylphenyl)carbamothioyl]-5-bromo-2-(3-methylbutoxy)benzamide
CID 17350967
5-bromo-N-[(2,4-dichlorophenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17350952
5-bromo-N-[[(2-methylbenzoyl)amino]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17351164
5-bromo-2-(3-methylbutoxy)-N-(2-phenylethylcarbamothioyl)benzamide
CID 17350953
5-bromo-2-butoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide
CID 17350631
5-bromo-2-(3-methylbutoxy)-N-phenylbenzamide
CID 17350689
5-bromo-N-[[(4-methoxybenzoyl)amino]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17351166

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(diethylcarbamothioyl)-2-(3-methylbutoxy)benzamide?
The IUPAC name of 5-bromo-N-(diethylcarbamothioyl)-2-(3-methylbutoxy)benzamide (CID 17351006) is 5-bromo-N-(diethylcarbamothioyl)-2-(3-methylbutoxy)benzamide.
What is the SMILES notation for 5-bromo-N-(diethylcarbamothioyl)-2-(3-methylbutoxy)benzamide?
The canonical SMILES for 5-bromo-N-(diethylcarbamothioyl)-2-(3-methylbutoxy)benzamide is CCN(CC)C(=S)NC(=O)c1cc(Br)ccc1OCCC(C)C.
What is the InChIKey of 5-bromo-N-(diethylcarbamothioyl)-2-(3-methylbutoxy)benzamide?
The InChIKey is DIGBCZACQXEUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN2O2S/c1-5-20(6-2)17(23)19-16(21)14-11-13(18)7-8-15(14)22-10-9-12(3)4/h7-8,11-12H,5-6,9-10H2,1-4H3,(H,19,21,23).
What are the key properties of 5-bromo-N-(diethylcarbamothioyl)-2-(3-methylbutoxy)benzamide?
5-bromo-N-(diethylcarbamothioyl)-2-(3-methylbutoxy)benzamide has a molecular weight of 401.37 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(diethylcarbamothioyl)-2-(3-methylbutoxy)benzamide is sourced from PubChem (CID 17351006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).