(2R)-2-(4-chlorophenyl)-N-methyl-1-oxothiane-2-carbothioamide

C13H16ClNOS2 — CID 45266376

IUPAC(2R)-2-(4-chlorophenyl)-N-methyl-1-oxothiane-2-carbothioamide
SMILESCNC(=S)[C@]1(c2ccc(Cl)cc2)CCCCS1=O
InChIInChI=1S/C13H16ClNOS2/c1-15-12(17)13(8-2-3-9-18(13)16)10-4-6-11(14)7-5-10/h4-7H,2-3,8-9H2,1H3,(H,15,17)/t13-,18?/m1/s1
InChIKeyPGPNJWWTPQSPNI-YJJYDOSJSA-N
MW301.86 g/mol
LogP3.01
Rot. Bonds2

About (2R)-2-(4-chlorophenyl)-N-methyl-1-oxothiane-2-carbothioamide

(2R)-2-(4-chlorophenyl)-N-methyl-1-oxothiane-2-carbothioamide (PubChem CID 45266376) has the molecular formula C13H16ClNOS2 and a molecular weight of 301.86 g/mol. Its IUPAC name is (2R)-2-(4-chlorophenyl)-N-methyl-1-oxothiane-2-carbothioamide.

Molecular Properties

Compound Name(2R)-2-(4-chlorophenyl)-N-methyl-1-oxothiane-2-carbothioamide
PubChem CID45266376
Molecular FormulaC13H16ClNOS2
Molecular Weight301.86 g/mol
Exact Mass301.04
IUPAC Name(2R)-2-(4-chlorophenyl)-N-methyl-1-oxothiane-2-carbothioamide
SMILESCNC(=S)[C@]1(c2ccc(Cl)cc2)CCCCS1=O
InChIInChI=1S/C13H16ClNOS2/c1-15-12(17)13(8-2-3-9-18(13)16)10-4-6-11(14)7-5-10/h4-7H,2-3,8-9H2,1H3,(H,15,17)/t13-,18?/m1/s1
InChIKeyPGPNJWWTPQSPNI-YJJYDOSJSA-N
XLogP3.01
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.86
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (2R)-2-(4-chlorophenyl)-N-methyl-1-oxothiane-2-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-(3,5-dichlorophenyl)-N-methyl-1-oxothiane-2-carbothioamide
CID 45266366
(2R)-2-(3,4-dichlorophenyl)-N-methyl-1-oxothiane-2-carbothioamide
CID 45266367
(2R)-2-(3-fluorophenyl)-N-methyl-1-oxothiane-2-carbothioamide
CID 45266354
(2R)-N-methyl-1-oxo-2-phenylthiane-2-carbothioamide
CID 45266370
(4-chlorophenyl)methyl N-[(E)-4-methylsulfinylbut-3-enyl]carbamodithioate
CID 145979524
(4-chlorophenyl)methyl N-(4-methylsulfinylbutyl)carbamodithioate
CID 145992422
N-[2-(4-chlorophenyl)butyl]-1,1-dioxothian-3-amine
CID 86782215
(1S,2S)-2-(3-fluorophenyl)-N-methyl-1-oxothiane-2-carbothioamide
CID 54271371
(1R,2S)-2-(3-fluorophenyl)-N-methyl-1-oxothiane-2-carbothioamide
CID 173365761
(2R)-2-(3,4-dichlorophenyl)-N-methylthiane-2-carbothioamide
CID 135044518
(1R,2R)-2-(3-fluorophenyl)-N-methyl-1-oxothiane-2-carbothioamide
CID 10016801
2-(4-chloro-2-fluorophenyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)-N-methylethanamine
CID 103346021

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-chlorophenyl)-N-methyl-1-oxothiane-2-carbothioamide?
The IUPAC name of (2R)-2-(4-chlorophenyl)-N-methyl-1-oxothiane-2-carbothioamide (CID 45266376) is (2R)-2-(4-chlorophenyl)-N-methyl-1-oxothiane-2-carbothioamide.
What is the SMILES notation for (2R)-2-(4-chlorophenyl)-N-methyl-1-oxothiane-2-carbothioamide?
The canonical SMILES for (2R)-2-(4-chlorophenyl)-N-methyl-1-oxothiane-2-carbothioamide is CNC(=S)[C@]1(c2ccc(Cl)cc2)CCCCS1=O.
What is the InChIKey of (2R)-2-(4-chlorophenyl)-N-methyl-1-oxothiane-2-carbothioamide?
The InChIKey is PGPNJWWTPQSPNI-YJJYDOSJSA-N. The full InChI is InChI=1S/C13H16ClNOS2/c1-15-12(17)13(8-2-3-9-18(13)16)10-4-6-11(14)7-5-10/h4-7H,2-3,8-9H2,1H3,(H,15,17)/t13-,18?/m1/s1.
What are the key properties of (2R)-2-(4-chlorophenyl)-N-methyl-1-oxothiane-2-carbothioamide?
(2R)-2-(4-chlorophenyl)-N-methyl-1-oxothiane-2-carbothioamide has a molecular weight of 301.86 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-chlorophenyl)-N-methyl-1-oxothiane-2-carbothioamide is sourced from PubChem (CID 45266376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).