(2R)-N-methyl-1-oxo-2-(2-phenyl-1,3-thiazol-5-yl)thiane-2-carbothioamide

C16H18N2OS3 — CID 45266374

IUPAC(2R)-N-methyl-1-oxo-2-(2-phenyl-1,3-thiazol-5-yl)thiane-2-carbothioamide
SMILESCNC(=S)[C@]1(c2cnc(-c3ccccc3)s2)CCCCS1=O
InChIInChI=1S/C16H18N2OS3/c1-17-15(20)16(9-5-6-10-22(16)19)13-11-18-14(21-13)12-7-3-2-4-8-12/h2-4,7-8,11H,5-6,9-10H2,1H3,(H,17,20)/t16-,22?/m1/s1
InChIKeyRNSJREQTOCNVDQ-XESZBRCGSA-N
MW350.53 g/mol
LogP3.48
Rot. Bonds3

About (2R)-N-methyl-1-oxo-2-(2-phenyl-1,3-thiazol-5-yl)thiane-2-carbothioamide

(2R)-N-methyl-1-oxo-2-(2-phenyl-1,3-thiazol-5-yl)thiane-2-carbothioamide (PubChem CID 45266374) has the molecular formula C16H18N2OS3 and a molecular weight of 350.53 g/mol. Its IUPAC name is (2R)-N-methyl-1-oxo-2-(2-phenyl-1,3-thiazol-5-yl)thiane-2-carbothioamide.

Molecular Properties

Compound Name(2R)-N-methyl-1-oxo-2-(2-phenyl-1,3-thiazol-5-yl)thiane-2-carbothioamide
PubChem CID45266374
Molecular FormulaC16H18N2OS3
Molecular Weight350.53 g/mol
Exact Mass350.06
IUPAC Name(2R)-N-methyl-1-oxo-2-(2-phenyl-1,3-thiazol-5-yl)thiane-2-carbothioamide
SMILESCNC(=S)[C@]1(c2cnc(-c3ccccc3)s2)CCCCS1=O
InChIInChI=1S/C16H18N2OS3/c1-17-15(20)16(9-5-6-10-22(16)19)13-11-18-14(21-13)12-7-3-2-4-8-12/h2-4,7-8,11H,5-6,9-10H2,1H3,(H,17,20)/t16-,22?/m1/s1
InChIKeyRNSJREQTOCNVDQ-XESZBRCGSA-N
XLogP3.48
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.53
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-N-methyl-1-oxo-2-(2-phenyl-1,3-thiazol-5-yl)thiane-2-carbothioamide?
The IUPAC name of (2R)-N-methyl-1-oxo-2-(2-phenyl-1,3-thiazol-5-yl)thiane-2-carbothioamide (CID 45266374) is (2R)-N-methyl-1-oxo-2-(2-phenyl-1,3-thiazol-5-yl)thiane-2-carbothioamide.
What is the SMILES notation for (2R)-N-methyl-1-oxo-2-(2-phenyl-1,3-thiazol-5-yl)thiane-2-carbothioamide?
The canonical SMILES for (2R)-N-methyl-1-oxo-2-(2-phenyl-1,3-thiazol-5-yl)thiane-2-carbothioamide is CNC(=S)[C@]1(c2cnc(-c3ccccc3)s2)CCCCS1=O.
What is the InChIKey of (2R)-N-methyl-1-oxo-2-(2-phenyl-1,3-thiazol-5-yl)thiane-2-carbothioamide?
The InChIKey is RNSJREQTOCNVDQ-XESZBRCGSA-N. The full InChI is InChI=1S/C16H18N2OS3/c1-17-15(20)16(9-5-6-10-22(16)19)13-11-18-14(21-13)12-7-3-2-4-8-12/h2-4,7-8,11H,5-6,9-10H2,1H3,(H,17,20)/t16-,22?/m1/s1.
What are the key properties of (2R)-N-methyl-1-oxo-2-(2-phenyl-1,3-thiazol-5-yl)thiane-2-carbothioamide?
(2R)-N-methyl-1-oxo-2-(2-phenyl-1,3-thiazol-5-yl)thiane-2-carbothioamide has a molecular weight of 350.53 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-methyl-1-oxo-2-(2-phenyl-1,3-thiazol-5-yl)thiane-2-carbothioamide is sourced from PubChem (CID 45266374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).