5-bromo-2-(3-methylbutoxy)-N-(propan-2-ylcarbamothioyl)benzamide

C16H23BrN2O2S — CID 17351056

IUPAC5-bromo-2-(3-methylbutoxy)-N-(propan-2-ylcarbamothioyl)benzamide
SMILESCC(C)CCOc1ccc(Br)cc1C(=O)NC(=S)NC(C)C
InChIInChI=1S/C16H23BrN2O2S/c1-10(2)7-8-21-14-6-5-12(17)9-13(14)15(20)19-16(22)18-11(3)4/h5-6,9-11H,7-8H2,1-4H3,(H2,18,19,20,22)
InChIKeyMNCNLLTXMHCYPP-UHFFFAOYSA-N
MW387.34 g/mol
LogP3.89
Rot. Bonds6

About 5-bromo-2-(3-methylbutoxy)-N-(propan-2-ylcarbamothioyl)benzamide

5-bromo-2-(3-methylbutoxy)-N-(propan-2-ylcarbamothioyl)benzamide (PubChem CID 17351056) has the molecular formula C16H23BrN2O2S and a molecular weight of 387.34 g/mol. Its IUPAC name is 5-bromo-2-(3-methylbutoxy)-N-(propan-2-ylcarbamothioyl)benzamide.

Molecular Properties

Compound Name5-bromo-2-(3-methylbutoxy)-N-(propan-2-ylcarbamothioyl)benzamide
PubChem CID17351056
Molecular FormulaC16H23BrN2O2S
Molecular Weight387.34 g/mol
Exact Mass386.07
IUPAC Name5-bromo-2-(3-methylbutoxy)-N-(propan-2-ylcarbamothioyl)benzamide
SMILESCC(C)CCOc1ccc(Br)cc1C(=O)NC(=S)NC(C)C
InChIInChI=1S/C16H23BrN2O2S/c1-10(2)7-8-21-14-6-5-12(17)9-13(14)15(20)19-16(22)18-11(3)4/h5-6,9-11H,7-8H2,1-4H3,(H2,18,19,20,22)
InChIKeyMNCNLLTXMHCYPP-UHFFFAOYSA-N
XLogP3.89
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.34
LogP ≤ 53.89
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

5-bromo-N-(butylcarbamothioyl)-2-(3-methylbutoxy)benzamide
CID 17143050
5-bromo-2-methoxy-N-(propan-2-ylcarbamothioyl)benzamide
CID 17094512
N-[(4-acetylphenyl)carbamothioyl]-5-bromo-2-(3-methylbutoxy)benzamide
CID 17350967
5-bromo-N-(diethylcarbamothioyl)-2-(3-methylbutoxy)benzamide
CID 17351006
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-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17351116
5-bromo-N-[[(4-methoxybenzoyl)amino]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17351166
5-bromo-N-[(3-ethoxypropanoylamino)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17358076
5-bromo-2-(3-methylbutoxy)-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]benzamide
CID 17351237
5-bromo-2-butoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide
CID 17350631

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3-methylbutoxy)-N-(propan-2-ylcarbamothioyl)benzamide?
The IUPAC name of 5-bromo-2-(3-methylbutoxy)-N-(propan-2-ylcarbamothioyl)benzamide (CID 17351056) is 5-bromo-2-(3-methylbutoxy)-N-(propan-2-ylcarbamothioyl)benzamide.
What is the SMILES notation for 5-bromo-2-(3-methylbutoxy)-N-(propan-2-ylcarbamothioyl)benzamide?
The canonical SMILES for 5-bromo-2-(3-methylbutoxy)-N-(propan-2-ylcarbamothioyl)benzamide is CC(C)CCOc1ccc(Br)cc1C(=O)NC(=S)NC(C)C.
What is the InChIKey of 5-bromo-2-(3-methylbutoxy)-N-(propan-2-ylcarbamothioyl)benzamide?
The InChIKey is MNCNLLTXMHCYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O2S/c1-10(2)7-8-21-14-6-5-12(17)9-13(14)15(20)19-16(22)18-11(3)4/h5-6,9-11H,7-8H2,1-4H3,(H2,18,19,20,22).
What are the key properties of 5-bromo-2-(3-methylbutoxy)-N-(propan-2-ylcarbamothioyl)benzamide?
5-bromo-2-(3-methylbutoxy)-N-(propan-2-ylcarbamothioyl)benzamide has a molecular weight of 387.34 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3-methylbutoxy)-N-(propan-2-ylcarbamothioyl)benzamide is sourced from PubChem (CID 17351056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).