(2R)-N-methyl-1-oxo-2-(4-phenylphenyl)thiane-2-carbothioamide

C19H21NOS2 — CID 45266378

IUPAC(2R)-N-methyl-1-oxo-2-(4-phenylphenyl)thiane-2-carbothioamide
SMILESCNC(=S)[C@]1(c2ccc(-c3ccccc3)cc2)CCCCS1=O
InChIInChI=1S/C19H21NOS2/c1-20-18(22)19(13-5-6-14-23(19)21)17-11-9-16(10-12-17)15-7-3-2-4-8-15/h2-4,7-12H,5-6,13-14H2,1H3,(H,20,22)/t19-,23?/m1/s1
InChIKeyRMRSWOBFCHZIDB-HWYAHNCWSA-N
MW343.52 g/mol
LogP4.03
Rot. Bonds3

About (2R)-N-methyl-1-oxo-2-(4-phenylphenyl)thiane-2-carbothioamide

(2R)-N-methyl-1-oxo-2-(4-phenylphenyl)thiane-2-carbothioamide (PubChem CID 45266378) has the molecular formula C19H21NOS2 and a molecular weight of 343.52 g/mol. Its IUPAC name is (2R)-N-methyl-1-oxo-2-(4-phenylphenyl)thiane-2-carbothioamide.

Molecular Properties

Compound Name(2R)-N-methyl-1-oxo-2-(4-phenylphenyl)thiane-2-carbothioamide
PubChem CID45266378
Molecular FormulaC19H21NOS2
Molecular Weight343.52 g/mol
Exact Mass343.11
IUPAC Name(2R)-N-methyl-1-oxo-2-(4-phenylphenyl)thiane-2-carbothioamide
SMILESCNC(=S)[C@]1(c2ccc(-c3ccccc3)cc2)CCCCS1=O
InChIInChI=1S/C19H21NOS2/c1-20-18(22)19(13-5-6-14-23(19)21)17-11-9-16(10-12-17)15-7-3-2-4-8-15/h2-4,7-12H,5-6,13-14H2,1H3,(H,20,22)/t19-,23?/m1/s1
InChIKeyRMRSWOBFCHZIDB-HWYAHNCWSA-N
XLogP4.03
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.52
LogP ≤ 54.03
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)-N-methyl-1-oxo-2-(4-phenylphenyl)thiane-2-carbothioamide?
The IUPAC name of (2R)-N-methyl-1-oxo-2-(4-phenylphenyl)thiane-2-carbothioamide (CID 45266378) is (2R)-N-methyl-1-oxo-2-(4-phenylphenyl)thiane-2-carbothioamide.
What is the SMILES notation for (2R)-N-methyl-1-oxo-2-(4-phenylphenyl)thiane-2-carbothioamide?
The canonical SMILES for (2R)-N-methyl-1-oxo-2-(4-phenylphenyl)thiane-2-carbothioamide is CNC(=S)[C@]1(c2ccc(-c3ccccc3)cc2)CCCCS1=O.
What is the InChIKey of (2R)-N-methyl-1-oxo-2-(4-phenylphenyl)thiane-2-carbothioamide?
The InChIKey is RMRSWOBFCHZIDB-HWYAHNCWSA-N. The full InChI is InChI=1S/C19H21NOS2/c1-20-18(22)19(13-5-6-14-23(19)21)17-11-9-16(10-12-17)15-7-3-2-4-8-15/h2-4,7-12H,5-6,13-14H2,1H3,(H,20,22)/t19-,23?/m1/s1.
What are the key properties of (2R)-N-methyl-1-oxo-2-(4-phenylphenyl)thiane-2-carbothioamide?
(2R)-N-methyl-1-oxo-2-(4-phenylphenyl)thiane-2-carbothioamide has a molecular weight of 343.52 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-methyl-1-oxo-2-(4-phenylphenyl)thiane-2-carbothioamide is sourced from PubChem (CID 45266378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).