5-bromo-N-(dipropylcarbamothioyl)-2-propoxybenzamide

C17H25BrN2O2S — CID 17352064

IUPAC5-bromo-N-(dipropylcarbamothioyl)-2-propoxybenzamide
SMILESCCCOc1ccc(Br)cc1C(=O)NC(=S)N(CCC)CCC
InChIInChI=1S/C17H25BrN2O2S/c1-4-9-20(10-5-2)17(23)19-16(21)14-12-13(18)7-8-15(14)22-11-6-3/h7-8,12H,4-6,9-11H2,1-3H3,(H,19,21,23)
InChIKeyGGEHWOAHSHAXKH-UHFFFAOYSA-N
MW401.37 g/mol
LogP4.37
Rot. Bonds8

About 5-bromo-N-(dipropylcarbamothioyl)-2-propoxybenzamide

5-bromo-N-(dipropylcarbamothioyl)-2-propoxybenzamide (PubChem CID 17352064) has the molecular formula C17H25BrN2O2S and a molecular weight of 401.37 g/mol. Its IUPAC name is 5-bromo-N-(dipropylcarbamothioyl)-2-propoxybenzamide.

Molecular Properties

Compound Name5-bromo-N-(dipropylcarbamothioyl)-2-propoxybenzamide
PubChem CID17352064
Molecular FormulaC17H25BrN2O2S
Molecular Weight401.37 g/mol
Exact Mass400.08
IUPAC Name5-bromo-N-(dipropylcarbamothioyl)-2-propoxybenzamide
SMILESCCCOc1ccc(Br)cc1C(=O)NC(=S)N(CCC)CCC
InChIInChI=1S/C17H25BrN2O2S/c1-4-9-20(10-5-2)17(23)19-16(21)14-12-13(18)7-8-15(14)22-11-6-3/h7-8,12H,4-6,9-11H2,1-3H3,(H,19,21,23)
InChIKeyGGEHWOAHSHAXKH-UHFFFAOYSA-N
XLogP4.37
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.37
LogP ≤ 54.37
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-N-(diethylcarbamothioyl)-2-(3-methylbutoxy)benzamide
CID 17351006
5-bromo-N-(butylcarbamothioyl)-2-propoxybenzamide
CID 17143051
5-bromo-N-[(4-methylphenyl)carbamothioyl]-2-propoxybenzamide
CID 17351997
5-bromo-2-propoxy-N-[(4-propoxyphenyl)carbamothioyl]benzamide
CID 17352134
5-bromo-N-(2-hydroxypropylcarbamothioyl)-2-propoxybenzamide
CID 17161975
5-bromo-2-butoxy-N-[2-(diethylamino)ethylcarbamothioyl]benzamide
CID 17218571
5-bromo-N-[(4-carbamoylphenyl)carbamothioyl]-2-propoxybenzamide
CID 17351970
N-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-5-bromo-2-propoxybenzamide
CID 17351966
5-bromo-N'-(2-methylbenzoyl)-2-propoxybenzohydrazide
CID 17351741
5-bromo-N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-2-propoxybenzamide
CID 17352047
N-(dipropylcarbamothioyl)-2-ethoxybenzamide
CID 4926858
5-bromo-2-hexoxy-N-[[(2-propoxybenzoyl)amino]carbamothioyl]benzamide
CID 17343868

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(dipropylcarbamothioyl)-2-propoxybenzamide?
The IUPAC name of 5-bromo-N-(dipropylcarbamothioyl)-2-propoxybenzamide (CID 17352064) is 5-bromo-N-(dipropylcarbamothioyl)-2-propoxybenzamide.
What is the SMILES notation for 5-bromo-N-(dipropylcarbamothioyl)-2-propoxybenzamide?
The canonical SMILES for 5-bromo-N-(dipropylcarbamothioyl)-2-propoxybenzamide is CCCOc1ccc(Br)cc1C(=O)NC(=S)N(CCC)CCC.
What is the InChIKey of 5-bromo-N-(dipropylcarbamothioyl)-2-propoxybenzamide?
The InChIKey is GGEHWOAHSHAXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN2O2S/c1-4-9-20(10-5-2)17(23)19-16(21)14-12-13(18)7-8-15(14)22-11-6-3/h7-8,12H,4-6,9-11H2,1-3H3,(H,19,21,23).
What are the key properties of 5-bromo-N-(dipropylcarbamothioyl)-2-propoxybenzamide?
5-bromo-N-(dipropylcarbamothioyl)-2-propoxybenzamide has a molecular weight of 401.37 g/mol, XLogP of 4.37, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(dipropylcarbamothioyl)-2-propoxybenzamide is sourced from PubChem (CID 17352064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).