N-(3-methoxypropylcarbamothioyl)-4-(2-methylpropoxy)benzamide

C16H24N2O3S — CID 17140196

IUPACN-(3-methoxypropylcarbamothioyl)-4-(2-methylpropoxy)benzamide
SMILESCOCCCNC(=S)NC(=O)c1ccc(OCC(C)C)cc1
InChIInChI=1S/C16H24N2O3S/c1-12(2)11-21-14-7-5-13(6-8-14)15(19)18-16(22)17-9-4-10-20-3/h5-8,12H,4,9-11H2,1-3H3,(H2,17,18,19,22)
InChIKeyFXEVXSURXUDGCS-UHFFFAOYSA-N
MW324.45 g/mol
LogP2.36
Rot. Bonds8

About N-(3-methoxypropylcarbamothioyl)-4-(2-methylpropoxy)benzamide

N-(3-methoxypropylcarbamothioyl)-4-(2-methylpropoxy)benzamide (PubChem CID 17140196) has the molecular formula C16H24N2O3S and a molecular weight of 324.45 g/mol. Its IUPAC name is N-(3-methoxypropylcarbamothioyl)-4-(2-methylpropoxy)benzamide.

Molecular Properties

Compound NameN-(3-methoxypropylcarbamothioyl)-4-(2-methylpropoxy)benzamide
PubChem CID17140196
Molecular FormulaC16H24N2O3S
Molecular Weight324.45 g/mol
Exact Mass324.15
IUPAC NameN-(3-methoxypropylcarbamothioyl)-4-(2-methylpropoxy)benzamide
SMILESCOCCCNC(=S)NC(=O)c1ccc(OCC(C)C)cc1
InChIInChI=1S/C16H24N2O3S/c1-12(2)11-21-14-7-5-13(6-8-14)15(19)18-16(22)17-9-4-10-20-3/h5-8,12H,4,9-11H2,1-3H3,(H2,17,18,19,22)
InChIKeyFXEVXSURXUDGCS-UHFFFAOYSA-N
XLogP2.36
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 52.36
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

4-(2-methoxyethoxy)-N-(2-methoxyethylcarbamothioyl)benzamide
CID 17353811
4-(2-methylpropoxy)-N-[3-[[4-(2-methylpropoxy)benzoyl]amino]propyl]benzamide
CID 4938333
4-ethoxy-N-(2-methoxyethylcarbamothioyl)benzamide
CID 2218771
4-(2-methylpropoxy)-N-[8-[[4-(2-methylpropoxy)benzoyl]amino]octyl]benzamide
CID 17233376
N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 4950091
4-(3-methylbutoxy)-N-(propylcarbamothioyl)benzamide
CID 4949147
N-(3-methoxypropyl)-2-[[4-(2-methylpropoxy)benzoyl]amino]benzamide
CID 17148342
N-butyl-3-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide
CID 17197257
N-(1-hydroxybutan-2-ylcarbamothioyl)-4-(2-methylpropoxy)benzamide
CID 17162162
N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953228
N-[(4-benzamidophenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17235735
N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 4937627

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxypropylcarbamothioyl)-4-(2-methylpropoxy)benzamide?
The IUPAC name of N-(3-methoxypropylcarbamothioyl)-4-(2-methylpropoxy)benzamide (CID 17140196) is N-(3-methoxypropylcarbamothioyl)-4-(2-methylpropoxy)benzamide.
What is the SMILES notation for N-(3-methoxypropylcarbamothioyl)-4-(2-methylpropoxy)benzamide?
The canonical SMILES for N-(3-methoxypropylcarbamothioyl)-4-(2-methylpropoxy)benzamide is COCCCNC(=S)NC(=O)c1ccc(OCC(C)C)cc1.
What is the InChIKey of N-(3-methoxypropylcarbamothioyl)-4-(2-methylpropoxy)benzamide?
The InChIKey is FXEVXSURXUDGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3S/c1-12(2)11-21-14-7-5-13(6-8-14)15(19)18-16(22)17-9-4-10-20-3/h5-8,12H,4,9-11H2,1-3H3,(H2,17,18,19,22).
What are the key properties of N-(3-methoxypropylcarbamothioyl)-4-(2-methylpropoxy)benzamide?
N-(3-methoxypropylcarbamothioyl)-4-(2-methylpropoxy)benzamide has a molecular weight of 324.45 g/mol, XLogP of 2.36, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropylcarbamothioyl)-4-(2-methylpropoxy)benzamide is sourced from PubChem (CID 17140196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).