3-bromo-4-methoxy-N-(3-methoxypropylcarbamothioyl)benzamide

C13H17BrN2O3S — CID 17140182

IUPAC3-bromo-4-methoxy-N-(3-methoxypropylcarbamothioyl)benzamide
SMILESCOCCCNC(=S)NC(=O)c1ccc(OC)c(Br)c1
InChIInChI=1S/C13H17BrN2O3S/c1-18-7-3-6-15-13(20)16-12(17)9-4-5-11(19-2)10(14)8-9/h4-5,8H,3,6-7H2,1-2H3,(H2,15,16,17,20)
InChIKeyDVIJQPOKGXHNCC-UHFFFAOYSA-N
MW361.26 g/mol
LogP2.10
Rot. Bonds6

About 3-bromo-4-methoxy-N-(3-methoxypropylcarbamothioyl)benzamide

3-bromo-4-methoxy-N-(3-methoxypropylcarbamothioyl)benzamide (PubChem CID 17140182) has the molecular formula C13H17BrN2O3S and a molecular weight of 361.26 g/mol. Its IUPAC name is 3-bromo-4-methoxy-N-(3-methoxypropylcarbamothioyl)benzamide.

Molecular Properties

Compound Name3-bromo-4-methoxy-N-(3-methoxypropylcarbamothioyl)benzamide
PubChem CID17140182
Molecular FormulaC13H17BrN2O3S
Molecular Weight361.26 g/mol
Exact Mass360.01
IUPAC Name3-bromo-4-methoxy-N-(3-methoxypropylcarbamothioyl)benzamide
SMILESCOCCCNC(=S)NC(=O)c1ccc(OC)c(Br)c1
InChIInChI=1S/C13H17BrN2O3S/c1-18-7-3-6-15-13(20)16-12(17)9-4-5-11(19-2)10(14)8-9/h4-5,8H,3,6-7H2,1-2H3,(H2,15,16,17,20)
InChIKeyDVIJQPOKGXHNCC-UHFFFAOYSA-N
XLogP2.10
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.26
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-methoxy-N-(propylcarbamothioyl)benzamide
CID 4925860
3-bromo-N-(ethylcarbamothioyl)-4-methoxybenzamide
CID 4947770
3-bromo-N-[[4-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17205368
3-bromo-N-[[4-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 17205360
3,4-dimethoxy-N-(pentylcarbamothioyl)benzamide
CID 18822911
3-bromo-4-ethoxy-N-[[3-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 26160845
3-bromo-N-[2-[(3-bromo-4-methoxybenzoyl)amino]ethyl]-4-methoxybenzamide
CID 5120217
3-bromo-N-(3-bromopropyl)-4-methoxybenzamide
CID 61033584
3-bromo-4-butoxy-N-[[3-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 26160805
3-bromo-N-(3-hydroxypropylcarbamothioyl)-4-(2-methylpropoxy)benzamide
CID 17352338
3-bromo-4-methoxy-N-pentylbenzamide
CID 60660286
3-bromo-N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-4-propoxybenzamide
CID 17343187

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methoxy-N-(3-methoxypropylcarbamothioyl)benzamide?
The IUPAC name of 3-bromo-4-methoxy-N-(3-methoxypropylcarbamothioyl)benzamide (CID 17140182) is 3-bromo-4-methoxy-N-(3-methoxypropylcarbamothioyl)benzamide.
What is the SMILES notation for 3-bromo-4-methoxy-N-(3-methoxypropylcarbamothioyl)benzamide?
The canonical SMILES for 3-bromo-4-methoxy-N-(3-methoxypropylcarbamothioyl)benzamide is COCCCNC(=S)NC(=O)c1ccc(OC)c(Br)c1.
What is the InChIKey of 3-bromo-4-methoxy-N-(3-methoxypropylcarbamothioyl)benzamide?
The InChIKey is DVIJQPOKGXHNCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3S/c1-18-7-3-6-15-13(20)16-12(17)9-4-5-11(19-2)10(14)8-9/h4-5,8H,3,6-7H2,1-2H3,(H2,15,16,17,20).
What are the key properties of 3-bromo-4-methoxy-N-(3-methoxypropylcarbamothioyl)benzamide?
3-bromo-4-methoxy-N-(3-methoxypropylcarbamothioyl)benzamide has a molecular weight of 361.26 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methoxy-N-(3-methoxypropylcarbamothioyl)benzamide is sourced from PubChem (CID 17140182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).