3-bromo-4-butoxy-N-carbamothioylbenzamide

C12H15BrN2O2S — CID 4956263

IUPAC3-bromo-4-butoxy-N-carbamothioylbenzamide
SMILESCCCCOc1ccc(C(=O)NC(N)=S)cc1Br
InChIInChI=1S/C12H15BrN2O2S/c1-2-3-6-17-10-5-4-8(7-9(10)13)11(16)15-12(14)18/h4-5,7H,2-3,6H2,1H3,(H3,14,15,16,18)
InChIKeyHXJCOKGWDOBUKH-UHFFFAOYSA-N
MW331.24 g/mol
LogP2.60
Rot. Bonds5

About 3-bromo-4-butoxy-N-carbamothioylbenzamide

3-bromo-4-butoxy-N-carbamothioylbenzamide (PubChem CID 4956263) has the molecular formula C12H15BrN2O2S and a molecular weight of 331.24 g/mol. Its IUPAC name is 3-bromo-4-butoxy-N-carbamothioylbenzamide.

Molecular Properties

Compound Name3-bromo-4-butoxy-N-carbamothioylbenzamide
PubChem CID4956263
Molecular FormulaC12H15BrN2O2S
Molecular Weight331.24 g/mol
Exact Mass330.00
IUPAC Name3-bromo-4-butoxy-N-carbamothioylbenzamide
SMILESCCCCOc1ccc(C(=O)NC(N)=S)cc1Br
InChIInChI=1S/C12H15BrN2O2S/c1-2-3-6-17-10-5-4-8(7-9(10)13)11(16)15-12(14)18/h4-5,7H,2-3,6H2,1H3,(H3,14,15,16,18)
InChIKeyHXJCOKGWDOBUKH-UHFFFAOYSA-N
XLogP2.60
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.24
LogP ≤ 52.60
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

3-bromo-4-hexoxy-N-(methylcarbamothioyl)benzamide
CID 4959869
3-bromo-N-[(4-bromophenyl)carbamothioyl]-4-butoxybenzamide
CID 4955992
3-bromo-4-butoxy-N-[(4-butoxyphenyl)carbamothioyl]benzamide
CID 4956160
3-bromo-N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4959881
3-bromo-N-[(4-butoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4959876
methyl N-[(3-bromo-4-butoxybenzoyl)amino]carbamate
CID 4955902
3-bromo-4-butoxy-N-[(4-methoxyphenyl)methylcarbamothioyl]benzamide
CID 17230563
3-bromo-4-butoxy-N-[(4-cyanophenyl)carbamothioyl]benzamide
CID 4955998
methyl 2-[(3-bromo-4-butoxybenzoyl)carbamothioylamino]benzoate
CID 4956083
3-bromo-4-butoxy-N-(3-carbamoylphenyl)benzamide
CID 26160564
3-bromo-4-butoxy-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]benzamide
CID 4956198
3-bromo-N-[(4-ethoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4959706

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-butoxy-N-carbamothioylbenzamide?
The IUPAC name of 3-bromo-4-butoxy-N-carbamothioylbenzamide (CID 4956263) is 3-bromo-4-butoxy-N-carbamothioylbenzamide.
What is the SMILES notation for 3-bromo-4-butoxy-N-carbamothioylbenzamide?
The canonical SMILES for 3-bromo-4-butoxy-N-carbamothioylbenzamide is CCCCOc1ccc(C(=O)NC(N)=S)cc1Br.
What is the InChIKey of 3-bromo-4-butoxy-N-carbamothioylbenzamide?
The InChIKey is HXJCOKGWDOBUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O2S/c1-2-3-6-17-10-5-4-8(7-9(10)13)11(16)15-12(14)18/h4-5,7H,2-3,6H2,1H3,(H3,14,15,16,18).
What are the key properties of 3-bromo-4-butoxy-N-carbamothioylbenzamide?
3-bromo-4-butoxy-N-carbamothioylbenzamide has a molecular weight of 331.24 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-butoxy-N-carbamothioylbenzamide is sourced from PubChem (CID 4956263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).