(1R,2S)-2-(3,4-dichlorophenyl)-N-methyl-1-oxothiane-2-carbothioamide

C13H15Cl2NOS2 — CID 173365790

IUPAC(1R,2S)-2-(3,4-dichlorophenyl)-N-methyl-1-oxothiane-2-carbothioamide
SMILESCNC(=S)[C@@]1(c2ccc(Cl)c(Cl)c2)CCCC[S@]1=O
InChIInChI=1S/C13H15Cl2NOS2/c1-16-12(18)13(6-2-3-7-19(13)17)9-4-5-10(14)11(15)8-9/h4-5,8H,2-3,6-7H2,1H3,(H,16,18)/t13-,19+/m0/s1
InChIKeySQCDUJNKCKBSSC-ORAYPTAESA-N
MW336.31 g/mol
LogP3.67
Rot. Bonds2

About (1R,2S)-2-(3,4-dichlorophenyl)-N-methyl-1-oxothiane-2-carbothioamide

(1R,2S)-2-(3,4-dichlorophenyl)-N-methyl-1-oxothiane-2-carbothioamide (PubChem CID 173365790) has the molecular formula C13H15Cl2NOS2 and a molecular weight of 336.31 g/mol. Its IUPAC name is (1R,2S)-2-(3,4-dichlorophenyl)-N-methyl-1-oxothiane-2-carbothioamide.

Molecular Properties

Compound Name(1R,2S)-2-(3,4-dichlorophenyl)-N-methyl-1-oxothiane-2-carbothioamide
PubChem CID173365790
Molecular FormulaC13H15Cl2NOS2
Molecular Weight336.31 g/mol
Exact Mass335.00
IUPAC Name(1R,2S)-2-(3,4-dichlorophenyl)-N-methyl-1-oxothiane-2-carbothioamide
SMILESCNC(=S)[C@@]1(c2ccc(Cl)c(Cl)c2)CCCC[S@]1=O
InChIInChI=1S/C13H15Cl2NOS2/c1-16-12(18)13(6-2-3-7-19(13)17)9-4-5-10(14)11(15)8-9/h4-5,8H,2-3,6-7H2,1H3,(H,16,18)/t13-,19+/m0/s1
InChIKeySQCDUJNKCKBSSC-ORAYPTAESA-N
XLogP3.67
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.31
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S)-N-methyl-2-naphthalen-2-yl-1-oxothiane-2-carbothioamide
CID 173365830
(2E)-1-(3,4-dichlorophenyl)-N-methyl-2-phenylmethoxyiminocyclohexane-1-carbothioamide
CID 18649766
1-(3,4-dichlorophenyl)cyclobutane-1-carbohydrazide
CID 116844354
2-(3,4-dichlorophenyl)-2-(methylaminomethyl)cyclohexan-1-ol
CID 58954975
N-[[1-(3,4-dichlorophenyl)cyclopentyl]methyl]propan-1-amine
CID 63511575
1-(3,4-dichlorophenyl)cycloheptan-1-amine
CID 43164287
2-[1-(3,4-dichlorophenyl)cyclobutyl]-2-hydroxyacetonitrile
CID 19823670
1-(3,4-dichlorophenyl)-4,4-dimethylcycloheptan-1-ol
CID 65085693
[3-(3,4-dichlorophenyl)piperidin-3-yl]methyl N-methylcarbamate
CID 68653852
trans-(1S,3R)-3-(3,4-dichlorophenyl)-1-methyl-3-(methylaminomethyl)cyclohexan-1-ol
CID 122473356
1-[(1S,2R)-1-(3,4-dichlorophenyl)-2-methylcyclohexyl]-N-methylmethanamine;1-[(1R,2S)-1-(3,4-dichlorophenyl)-2-methylcyclohexyl]-N-methylmethanamine
CID 158997057
1-(3,4-dichlorophenyl)-4-hydroxy-4-methylcyclohexane-1-carbaldehyde
CID 134167029

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-(3,4-dichlorophenyl)-N-methyl-1-oxothiane-2-carbothioamide?
The IUPAC name of (1R,2S)-2-(3,4-dichlorophenyl)-N-methyl-1-oxothiane-2-carbothioamide (CID 173365790) is (1R,2S)-2-(3,4-dichlorophenyl)-N-methyl-1-oxothiane-2-carbothioamide.
What is the SMILES notation for (1R,2S)-2-(3,4-dichlorophenyl)-N-methyl-1-oxothiane-2-carbothioamide?
The canonical SMILES for (1R,2S)-2-(3,4-dichlorophenyl)-N-methyl-1-oxothiane-2-carbothioamide is CNC(=S)[C@@]1(c2ccc(Cl)c(Cl)c2)CCCC[S@]1=O.
What is the InChIKey of (1R,2S)-2-(3,4-dichlorophenyl)-N-methyl-1-oxothiane-2-carbothioamide?
The InChIKey is SQCDUJNKCKBSSC-ORAYPTAESA-N. The full InChI is InChI=1S/C13H15Cl2NOS2/c1-16-12(18)13(6-2-3-7-19(13)17)9-4-5-10(14)11(15)8-9/h4-5,8H,2-3,6-7H2,1H3,(H,16,18)/t13-,19+/m0/s1.
What are the key properties of (1R,2S)-2-(3,4-dichlorophenyl)-N-methyl-1-oxothiane-2-carbothioamide?
(1R,2S)-2-(3,4-dichlorophenyl)-N-methyl-1-oxothiane-2-carbothioamide has a molecular weight of 336.31 g/mol, XLogP of 3.67, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2-(3,4-dichlorophenyl)-N-methyl-1-oxothiane-2-carbothioamide is sourced from PubChem (CID 173365790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).