3-[(2R)-2-(methylcarbamothioyl)-1-oxothian-2-yl]benzamide

C14H18N2O2S2 — CID 45266383

IUPAC3-[(2R)-2-(methylcarbamothioyl)-1-oxothian-2-yl]benzamide
SMILESCNC(=S)[C@]1(c2cccc(C(N)=O)c2)CCCCS1=O
InChIInChI=1S/C14H18N2O2S2/c1-16-13(19)14(7-2-3-8-20(14)18)11-6-4-5-10(9-11)12(15)17/h4-6,9H,2-3,7-8H2,1H3,(H2,15,17)(H,16,19)/t14-,20?/m1/s1
InChIKeyQAJDGAOJHVOWTI-QMRFKDRMSA-N
MW310.44 g/mol
LogP1.46
Rot. Bonds3

About 3-[(2R)-2-(methylcarbamothioyl)-1-oxothian-2-yl]benzamide

3-[(2R)-2-(methylcarbamothioyl)-1-oxothian-2-yl]benzamide (PubChem CID 45266383) has the molecular formula C14H18N2O2S2 and a molecular weight of 310.44 g/mol. Its IUPAC name is 3-[(2R)-2-(methylcarbamothioyl)-1-oxothian-2-yl]benzamide.

Molecular Properties

Compound Name3-[(2R)-2-(methylcarbamothioyl)-1-oxothian-2-yl]benzamide
PubChem CID45266383
Molecular FormulaC14H18N2O2S2
Molecular Weight310.44 g/mol
Exact Mass310.08
IUPAC Name3-[(2R)-2-(methylcarbamothioyl)-1-oxothian-2-yl]benzamide
SMILESCNC(=S)[C@]1(c2cccc(C(N)=O)c2)CCCCS1=O
InChIInChI=1S/C14H18N2O2S2/c1-16-13(19)14(7-2-3-8-20(14)18)11-6-4-5-10(9-11)12(15)17/h4-6,9H,2-3,7-8H2,1H3,(H2,15,17)(H,16,19)/t14-,20?/m1/s1
InChIKeyQAJDGAOJHVOWTI-QMRFKDRMSA-N
XLogP1.46
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 51.46
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

3-[(1S,2S)-2-(methylcarbamothioyl)-1-oxothian-2-yl]benzamide
CID 54217706
3-(1-hydroxycyclohexyl)benzamide
CID 175712607
3-[[[1-(hydroxymethyl)cyclopentyl]methylamino]methyl]benzamide
CID 115358989
3-(methylamino)benzamide
CID 18727714
ethane;3-(methylamino)benzamide
CID 142071023
3-[[(1-propan-2-ylcyclopropyl)methylamino]methyl]benzamide
CID 103743332
1-[(3-carbamoylphenyl)methylamino]cyclobutane-1-carboxylic acid
CID 81167287
3-[(1-cyanocyclopentanecarbonyl)amino]benzamide
CID 51246637
3-[[(1-methylcyclopropyl)amino]methyl]benzamide
CID 115635058
3-[[[1-(3-chlorophenyl)cyclobutanecarbonyl]amino]methyl]benzamide
CID 33097792
3-[(1-phenylcyclopropanecarbonyl)amino]benzamide
CID 51152911
methyl 3-[1-(methylamino)cyclopropyl]benzoate
CID 155255680

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-(methylcarbamothioyl)-1-oxothian-2-yl]benzamide?
The IUPAC name of 3-[(2R)-2-(methylcarbamothioyl)-1-oxothian-2-yl]benzamide (CID 45266383) is 3-[(2R)-2-(methylcarbamothioyl)-1-oxothian-2-yl]benzamide.
What is the SMILES notation for 3-[(2R)-2-(methylcarbamothioyl)-1-oxothian-2-yl]benzamide?
The canonical SMILES for 3-[(2R)-2-(methylcarbamothioyl)-1-oxothian-2-yl]benzamide is CNC(=S)[C@]1(c2cccc(C(N)=O)c2)CCCCS1=O.
What is the InChIKey of 3-[(2R)-2-(methylcarbamothioyl)-1-oxothian-2-yl]benzamide?
The InChIKey is QAJDGAOJHVOWTI-QMRFKDRMSA-N. The full InChI is InChI=1S/C14H18N2O2S2/c1-16-13(19)14(7-2-3-8-20(14)18)11-6-4-5-10(9-11)12(15)17/h4-6,9H,2-3,7-8H2,1H3,(H2,15,17)(H,16,19)/t14-,20?/m1/s1.
What are the key properties of 3-[(2R)-2-(methylcarbamothioyl)-1-oxothian-2-yl]benzamide?
3-[(2R)-2-(methylcarbamothioyl)-1-oxothian-2-yl]benzamide has a molecular weight of 310.44 g/mol, XLogP of 1.46, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-(methylcarbamothioyl)-1-oxothian-2-yl]benzamide is sourced from PubChem (CID 45266383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).