(2R)-N-methyl-1-oxo-2-phenylthiane-2-carbothioamide

C13H17NOS2 — CID 45266370

IUPAC(2R)-N-methyl-1-oxo-2-phenylthiane-2-carbothioamide
SMILESCNC(=S)[C@]1(c2ccccc2)CCCCS1=O
InChIInChI=1S/C13H17NOS2/c1-14-12(16)13(9-5-6-10-17(13)15)11-7-3-2-4-8-11/h2-4,7-8H,5-6,9-10H2,1H3,(H,14,16)/t13-,17?/m1/s1
InChIKeyAIRRTIUMQQKTBB-FWJOYPJLSA-N
MW267.42 g/mol
LogP2.36
Rot. Bonds2

About (2R)-N-methyl-1-oxo-2-phenylthiane-2-carbothioamide

(2R)-N-methyl-1-oxo-2-phenylthiane-2-carbothioamide (PubChem CID 45266370) has the molecular formula C13H17NOS2 and a molecular weight of 267.42 g/mol. Its IUPAC name is (2R)-N-methyl-1-oxo-2-phenylthiane-2-carbothioamide.

Molecular Properties

Compound Name(2R)-N-methyl-1-oxo-2-phenylthiane-2-carbothioamide
PubChem CID45266370
Molecular FormulaC13H17NOS2
Molecular Weight267.42 g/mol
Exact Mass267.08
IUPAC Name(2R)-N-methyl-1-oxo-2-phenylthiane-2-carbothioamide
SMILESCNC(=S)[C@]1(c2ccccc2)CCCCS1=O
InChIInChI=1S/C13H17NOS2/c1-14-12(16)13(9-5-6-10-17(13)15)11-7-3-2-4-8-11/h2-4,7-8H,5-6,9-10H2,1H3,(H,14,16)/t13-,17?/m1/s1
InChIKeyAIRRTIUMQQKTBB-FWJOYPJLSA-N
XLogP2.36
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.42
LogP ≤ 52.36
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-phenylthiane-2-carbothioamide?
The IUPAC name of (2R)-N-methyl-1-oxo-2-phenylthiane-2-carbothioamide (CID 45266370) is (2R)-N-methyl-1-oxo-2-phenylthiane-2-carbothioamide.
What is the SMILES notation for (2R)-N-methyl-1-oxo-2-phenylthiane-2-carbothioamide?
The canonical SMILES for (2R)-N-methyl-1-oxo-2-phenylthiane-2-carbothioamide is CNC(=S)[C@]1(c2ccccc2)CCCCS1=O.
What is the InChIKey of (2R)-N-methyl-1-oxo-2-phenylthiane-2-carbothioamide?
The InChIKey is AIRRTIUMQQKTBB-FWJOYPJLSA-N. The full InChI is InChI=1S/C13H17NOS2/c1-14-12(16)13(9-5-6-10-17(13)15)11-7-3-2-4-8-11/h2-4,7-8H,5-6,9-10H2,1H3,(H,14,16)/t13-,17?/m1/s1.
What are the key properties of (2R)-N-methyl-1-oxo-2-phenylthiane-2-carbothioamide?
(2R)-N-methyl-1-oxo-2-phenylthiane-2-carbothioamide has a molecular weight of 267.42 g/mol, XLogP of 2.36, 2 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-phenylthiane-2-carbothioamide is sourced from PubChem (CID 45266370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).