N-(1,3-benzodioxol-5-ylmethylcarbamothioyl)benzamide

C16H14N2O3S — CID 895720

IUPACN-(1,3-benzodioxol-5-ylmethylcarbamothioyl)benzamide
SMILESO=C(NC(=S)NCc1ccc2c(c1)OCO2)c1ccccc1
InChIInChI=1S/C16H14N2O3S/c19-15(12-4-2-1-3-5-12)18-16(22)17-9-11-6-7-13-14(8-11)21-10-20-13/h1-8H,9-10H2,(H2,17,18,19,22)
InChIKeyPBMKKGSVSNVDKN-UHFFFAOYSA-N
MW314.37 g/mol
LogP2.22
Rot. Bonds3

About N-(1,3-benzodioxol-5-ylmethylcarbamothioyl)benzamide

N-(1,3-benzodioxol-5-ylmethylcarbamothioyl)benzamide (PubChem CID 895720) has the molecular formula C16H14N2O3S and a molecular weight of 314.37 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethylcarbamothioyl)benzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethylcarbamothioyl)benzamide
PubChem CID895720
Molecular FormulaC16H14N2O3S
Molecular Weight314.37 g/mol
Exact Mass314.07
IUPAC NameN-(1,3-benzodioxol-5-ylmethylcarbamothioyl)benzamide
SMILESO=C(NC(=S)NCc1ccc2c(c1)OCO2)c1ccccc1
InChIInChI=1S/C16H14N2O3S/c19-15(12-4-2-1-3-5-12)18-16(22)17-9-11-6-7-13-14(8-11)21-10-20-13/h1-8H,9-10H2,(H2,17,18,19,22)
InChIKeyPBMKKGSVSNVDKN-UHFFFAOYSA-N
XLogP2.22
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-phenylethyl)-1,3-benzodioxole-5-carboxamide
CID 669595
1-Benzoyl-3-(3,4-dimethoxyphenethyl)-2-thiourea
CID 708448
N-cyclohexyl-1,3-benzodioxole-5-carboxamide
CID 669586
Piperazine, 1-benzoyl-4-piperonyl-
CID 201764
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethylbenzamide
CID 670710
4-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-1-piperazinecarbothioamide
CID 1264336
N-(1,3-benzodioxol-5-ylmethyl)benzamide
CID 2306549
N-2-Propen-1-yl-1,3-benzodioxole-5-carboxamide
CID 47452
N-(1,3-benzodioxol-5-ylmethyl)-3-phenylpropanamide
CID 673798
N-(1,3-benzodioxol-5-ylmethyl)-4-methoxybenzamide
CID 789880
N-(1,3-benzodioxol-5-ylmethyl)-3-methoxybenzamide
CID 790127
N-(2-methoxybenzyl)-1,3-benzodioxole-5-carboxamide
CID 876826

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethylcarbamothioyl)benzamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethylcarbamothioyl)benzamide (CID 895720) is N-(1,3-benzodioxol-5-ylmethylcarbamothioyl)benzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethylcarbamothioyl)benzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethylcarbamothioyl)benzamide is O=C(NC(=S)NCc1ccc2c(c1)OCO2)c1ccccc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethylcarbamothioyl)benzamide?
The InChIKey is PBMKKGSVSNVDKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3S/c19-15(12-4-2-1-3-5-12)18-16(22)17-9-11-6-7-13-14(8-11)21-10-20-13/h1-8H,9-10H2,(H2,17,18,19,22).
What are the key properties of N-(1,3-benzodioxol-5-ylmethylcarbamothioyl)benzamide?
N-(1,3-benzodioxol-5-ylmethylcarbamothioyl)benzamide has a molecular weight of 314.37 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethylcarbamothioyl)benzamide is sourced from PubChem (CID 895720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).