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

C14H18N2O2S2 — CID 54217706

IUPAC3-[(1S,2S)-2-(methylcarbamothioyl)-1-oxothian-2-yl]benzamide
SMILESCNC(=S)[C@@]1(c2cccc(C(N)=O)c2)CCCC[S@@]1=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-/m0/s1
InChIKeyQAJDGAOJHVOWTI-XOBRGWDASA-N
MW310.44 g/mol
LogP1.46
Rot. Bonds3

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

3-[(1S,2S)-2-(methylcarbamothioyl)-1-oxothian-2-yl]benzamide (PubChem CID 54217706) has the molecular formula C14H18N2O2S2 and a molecular weight of 310.44 g/mol. Its IUPAC name is 3-[(1S,2S)-2-(methylcarbamothioyl)-1-oxothian-2-yl]benzamide.

Molecular Properties

Compound Name3-[(1S,2S)-2-(methylcarbamothioyl)-1-oxothian-2-yl]benzamide
PubChem CID54217706
Molecular FormulaC14H18N2O2S2
Molecular Weight310.44 g/mol
Exact Mass310.08
IUPAC Name3-[(1S,2S)-2-(methylcarbamothioyl)-1-oxothian-2-yl]benzamide
SMILESCNC(=S)[C@@]1(c2cccc(C(N)=O)c2)CCCC[S@@]1=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-/m0/s1
InChIKeyQAJDGAOJHVOWTI-XOBRGWDASA-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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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S)-2-(methylcarbamothioyl)-1-oxothian-2-yl]benzamide?
The IUPAC name of 3-[(1S,2S)-2-(methylcarbamothioyl)-1-oxothian-2-yl]benzamide (CID 54217706) is 3-[(1S,2S)-2-(methylcarbamothioyl)-1-oxothian-2-yl]benzamide.
What is the SMILES notation for 3-[(1S,2S)-2-(methylcarbamothioyl)-1-oxothian-2-yl]benzamide?
The canonical SMILES for 3-[(1S,2S)-2-(methylcarbamothioyl)-1-oxothian-2-yl]benzamide is CNC(=S)[C@@]1(c2cccc(C(N)=O)c2)CCCC[S@@]1=O.
What is the InChIKey of 3-[(1S,2S)-2-(methylcarbamothioyl)-1-oxothian-2-yl]benzamide?
The InChIKey is QAJDGAOJHVOWTI-XOBRGWDASA-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-/m0/s1.
What are the key properties of 3-[(1S,2S)-2-(methylcarbamothioyl)-1-oxothian-2-yl]benzamide?
3-[(1S,2S)-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-[(1S,2S)-2-(methylcarbamothioyl)-1-oxothian-2-yl]benzamide is sourced from PubChem (CID 54217706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).