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

C13H15Cl2NOS2 — CID 45266367

IUPAC(2R)-2-(3,4-dichlorophenyl)-N-methyl-1-oxothiane-2-carbothioamide
SMILESCNC(=S)[C@]1(c2ccc(Cl)c(Cl)c2)CCCCS1=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?/m1/s1
InChIKeySQCDUJNKCKBSSC-BSOCMFCZSA-N
MW336.31 g/mol
LogP3.67
Rot. Bonds2

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

(2R)-2-(3,4-dichlorophenyl)-N-methyl-1-oxothiane-2-carbothioamide (PubChem CID 45266367) has the molecular formula C13H15Cl2NOS2 and a molecular weight of 336.31 g/mol. Its IUPAC name is (2R)-2-(3,4-dichlorophenyl)-N-methyl-1-oxothiane-2-carbothioamide.

Molecular Properties

Compound Name(2R)-2-(3,4-dichlorophenyl)-N-methyl-1-oxothiane-2-carbothioamide
PubChem CID45266367
Molecular FormulaC13H15Cl2NOS2
Molecular Weight336.31 g/mol
Exact Mass335.00
IUPAC Name(2R)-2-(3,4-dichlorophenyl)-N-methyl-1-oxothiane-2-carbothioamide
SMILESCNC(=S)[C@]1(c2ccc(Cl)c(Cl)c2)CCCCS1=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?/m1/s1
InChIKeySQCDUJNKCKBSSC-BSOCMFCZSA-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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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3,4-dichlorophenyl)-N-methyl-1-oxothiane-2-carbothioamide?
The IUPAC name of (2R)-2-(3,4-dichlorophenyl)-N-methyl-1-oxothiane-2-carbothioamide (CID 45266367) is (2R)-2-(3,4-dichlorophenyl)-N-methyl-1-oxothiane-2-carbothioamide.
What is the SMILES notation for (2R)-2-(3,4-dichlorophenyl)-N-methyl-1-oxothiane-2-carbothioamide?
The canonical SMILES for (2R)-2-(3,4-dichlorophenyl)-N-methyl-1-oxothiane-2-carbothioamide is CNC(=S)[C@]1(c2ccc(Cl)c(Cl)c2)CCCCS1=O.
What is the InChIKey of (2R)-2-(3,4-dichlorophenyl)-N-methyl-1-oxothiane-2-carbothioamide?
The InChIKey is SQCDUJNKCKBSSC-BSOCMFCZSA-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?/m1/s1.
What are the key properties of (2R)-2-(3,4-dichlorophenyl)-N-methyl-1-oxothiane-2-carbothioamide?
(2R)-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 (2R)-2-(3,4-dichlorophenyl)-N-methyl-1-oxothiane-2-carbothioamide is sourced from PubChem (CID 45266367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).