(2R)-2-(3,4-dichlorophenyl)-N-methylthiane-2-carbothioamide

C13H15Cl2NS2 — CID 135044518

IUPAC(2R)-2-(3,4-dichlorophenyl)-N-methylthiane-2-carbothioamide
SMILESCNC(=S)[C@]1(c2ccc(Cl)c(Cl)c2)CCCCS1
InChIInChI=1S/C13H15Cl2NS2/c1-16-12(17)13(6-2-3-7-18-13)9-4-5-10(14)11(15)8-9/h4-5,8H,2-3,6-7H2,1H3,(H,16,17)/t13-/m1/s1
InChIKeyXGBCVGYYDPQIBH-CYBMUJFWSA-N
MW320.31 g/mol
LogP4.65
Rot. Bonds2

About (2R)-2-(3,4-dichlorophenyl)-N-methylthiane-2-carbothioamide

(2R)-2-(3,4-dichlorophenyl)-N-methylthiane-2-carbothioamide (PubChem CID 135044518) has the molecular formula C13H15Cl2NS2 and a molecular weight of 320.31 g/mol. Its IUPAC name is (2R)-2-(3,4-dichlorophenyl)-N-methylthiane-2-carbothioamide.

Molecular Properties

Compound Name(2R)-2-(3,4-dichlorophenyl)-N-methylthiane-2-carbothioamide
PubChem CID135044518
Molecular FormulaC13H15Cl2NS2
Molecular Weight320.31 g/mol
Exact Mass319.00
IUPAC Name(2R)-2-(3,4-dichlorophenyl)-N-methylthiane-2-carbothioamide
SMILESCNC(=S)[C@]1(c2ccc(Cl)c(Cl)c2)CCCCS1
InChIInChI=1S/C13H15Cl2NS2/c1-16-12(17)13(6-2-3-7-18-13)9-4-5-10(14)11(15)8-9/h4-5,8H,2-3,6-7H2,1H3,(H,16,17)/t13-/m1/s1
InChIKeyXGBCVGYYDPQIBH-CYBMUJFWSA-N
XLogP4.65
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 54.65
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-methylthiane-2-carbothioamide?
The IUPAC name of (2R)-2-(3,4-dichlorophenyl)-N-methylthiane-2-carbothioamide (CID 135044518) is (2R)-2-(3,4-dichlorophenyl)-N-methylthiane-2-carbothioamide.
What is the SMILES notation for (2R)-2-(3,4-dichlorophenyl)-N-methylthiane-2-carbothioamide?
The canonical SMILES for (2R)-2-(3,4-dichlorophenyl)-N-methylthiane-2-carbothioamide is CNC(=S)[C@]1(c2ccc(Cl)c(Cl)c2)CCCCS1.
What is the InChIKey of (2R)-2-(3,4-dichlorophenyl)-N-methylthiane-2-carbothioamide?
The InChIKey is XGBCVGYYDPQIBH-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H15Cl2NS2/c1-16-12(17)13(6-2-3-7-18-13)9-4-5-10(14)11(15)8-9/h4-5,8H,2-3,6-7H2,1H3,(H,16,17)/t13-/m1/s1.
What are the key properties of (2R)-2-(3,4-dichlorophenyl)-N-methylthiane-2-carbothioamide?
(2R)-2-(3,4-dichlorophenyl)-N-methylthiane-2-carbothioamide has a molecular weight of 320.31 g/mol, XLogP of 4.65, 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-methylthiane-2-carbothioamide is sourced from PubChem (CID 135044518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).