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

C17H25BrN2O2S — CID 17143050

IUPAC5-bromo-N-(butylcarbamothioyl)-2-(3-methylbutoxy)benzamide
SMILESCCCCNC(=S)NC(=O)c1cc(Br)ccc1OCCC(C)C
InChIInChI=1S/C17H25BrN2O2S/c1-4-5-9-19-17(23)20-16(21)14-11-13(18)6-7-15(14)22-10-8-12(2)3/h6-7,11-12H,4-5,8-10H2,1-3H3,(H2,19,20,21,23)
InChIKeyXBVZEIUIXRCQCX-UHFFFAOYSA-N
MW401.37 g/mol
LogP4.28
Rot. Bonds8

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

5-bromo-N-(butylcarbamothioyl)-2-(3-methylbutoxy)benzamide (PubChem CID 17143050) has the molecular formula C17H25BrN2O2S and a molecular weight of 401.37 g/mol. Its IUPAC name is 5-bromo-N-(butylcarbamothioyl)-2-(3-methylbutoxy)benzamide.

Molecular Properties

Compound Name5-bromo-N-(butylcarbamothioyl)-2-(3-methylbutoxy)benzamide
PubChem CID17143050
Molecular FormulaC17H25BrN2O2S
Molecular Weight401.37 g/mol
Exact Mass400.08
IUPAC Name5-bromo-N-(butylcarbamothioyl)-2-(3-methylbutoxy)benzamide
SMILESCCCCNC(=S)NC(=O)c1cc(Br)ccc1OCCC(C)C
InChIInChI=1S/C17H25BrN2O2S/c1-4-5-9-19-17(23)20-16(21)14-11-13(18)6-7-15(14)22-10-8-12(2)3/h6-7,11-12H,4-5,8-10H2,1-3H3,(H2,19,20,21,23)
InChIKeyXBVZEIUIXRCQCX-UHFFFAOYSA-N
XLogP4.28
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.37
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-(butylcarbamothioyl)-2-propoxybenzamide
CID 17143051
5-bromo-2-(3-methylbutoxy)-N-(2-phenylethylcarbamothioyl)benzamide
CID 17350953
5-bromo-2-(3-methylbutoxy)-N-(propan-2-ylcarbamothioyl)benzamide
CID 17351056
5-bromo-2-butoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide
CID 17350631
5-bromo-N-[(4-heptoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17351139
5-bromo-N-[(4-hexoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17351133
5-bromo-2-butoxy-N-[2-(diethylamino)ethylcarbamothioyl]benzamide
CID 17218571
5-bromo-N-(2-methoxyethylcarbamothioyl)-2-(2-methylpropoxy)benzamide
CID 17051210
5-bromo-N-(diethylcarbamothioyl)-2-(3-methylbutoxy)benzamide
CID 17351006
5-bromo-N-(2-hydroxypropylcarbamothioyl)-2-propoxybenzamide
CID 17161975
5-bromo-2-butoxy-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide
CID 43911267
5-bromo-N-[(3-ethoxypropanoylamino)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17358076

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(butylcarbamothioyl)-2-(3-methylbutoxy)benzamide?
The IUPAC name of 5-bromo-N-(butylcarbamothioyl)-2-(3-methylbutoxy)benzamide (CID 17143050) is 5-bromo-N-(butylcarbamothioyl)-2-(3-methylbutoxy)benzamide.
What is the SMILES notation for 5-bromo-N-(butylcarbamothioyl)-2-(3-methylbutoxy)benzamide?
The canonical SMILES for 5-bromo-N-(butylcarbamothioyl)-2-(3-methylbutoxy)benzamide is CCCCNC(=S)NC(=O)c1cc(Br)ccc1OCCC(C)C.
What is the InChIKey of 5-bromo-N-(butylcarbamothioyl)-2-(3-methylbutoxy)benzamide?
The InChIKey is XBVZEIUIXRCQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN2O2S/c1-4-5-9-19-17(23)20-16(21)14-11-13(18)6-7-15(14)22-10-8-12(2)3/h6-7,11-12H,4-5,8-10H2,1-3H3,(H2,19,20,21,23).
What are the key properties of 5-bromo-N-(butylcarbamothioyl)-2-(3-methylbutoxy)benzamide?
5-bromo-N-(butylcarbamothioyl)-2-(3-methylbutoxy)benzamide has a molecular weight of 401.37 g/mol, XLogP of 4.28, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(butylcarbamothioyl)-2-(3-methylbutoxy)benzamide is sourced from PubChem (CID 17143050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).