N-(4-chloro-2,5-dimethoxyphenyl)-1,3-thiazolidine-3-carbothioamide

C12H15ClN2O2S2 — CID 23966556

IUPACN-(4-chloro-2,5-dimethoxyphenyl)-1,3-thiazolidine-3-carbothioamide
SMILESCOc1cc(NC(=S)N2CCSC2)c(OC)cc1Cl
InChIInChI=1S/C12H15ClN2O2S2/c1-16-10-6-9(11(17-2)5-8(10)13)14-12(18)15-3-4-19-7-15/h5-6H,3-4,7H2,1-2H3,(H,14,18)
InChIKeyJPOLHQJBTJKNLR-UHFFFAOYSA-N
MW318.85 g/mol
LogP3.06
Rot. Bonds3

About N-(4-chloro-2,5-dimethoxyphenyl)-1,3-thiazolidine-3-carbothioamide

N-(4-chloro-2,5-dimethoxyphenyl)-1,3-thiazolidine-3-carbothioamide (PubChem CID 23966556) has the molecular formula C12H15ClN2O2S2 and a molecular weight of 318.85 g/mol. Its IUPAC name is N-(4-chloro-2,5-dimethoxyphenyl)-1,3-thiazolidine-3-carbothioamide.

Molecular Properties

Compound NameN-(4-chloro-2,5-dimethoxyphenyl)-1,3-thiazolidine-3-carbothioamide
PubChem CID23966556
Molecular FormulaC12H15ClN2O2S2
Molecular Weight318.85 g/mol
Exact Mass318.03
IUPAC NameN-(4-chloro-2,5-dimethoxyphenyl)-1,3-thiazolidine-3-carbothioamide
SMILESCOc1cc(NC(=S)N2CCSC2)c(OC)cc1Cl
InChIInChI=1S/C12H15ClN2O2S2/c1-16-10-6-9(11(17-2)5-8(10)13)14-12(18)15-3-4-19-7-15/h5-6H,3-4,7H2,1-2H3,(H,14,18)
InChIKeyJPOLHQJBTJKNLR-UHFFFAOYSA-N
XLogP3.06
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.85
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-N-(4-chloro-2,5-dimethoxyphenyl)-3-methylpiperidine-1-carbothioamide
CID 939074
N-(4-chloro-2,5-dimethoxyphenyl)-4-formylpiperazine-1-carbothioamide
CID 3456143
N-(4-chloro-2,5-dimethoxyphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 3547091
N-(4-chloro-2,5-dimethoxyphenyl)-4-(4-cyanophenyl)piperazine-1-carbothioamide
CID 3419833
N-(4-chloro-2,5-dimethoxyphenyl)-4-cyano-4-phenylpiperidine-1-carbothioamide
CID 3787130
N-(4-chloro-2,5-dimethoxyphenyl)-4-(pyridin-2-ylmethyl)piperazine-1-carbothioamide
CID 100571049
N-(4-chloro-2,5-dimethoxyphenyl)thiane-4-carboxamide
CID 110864457
1-(4-chloro-2,5-dimethoxyphenyl)-3-(3,5-dichlorophenyl)thiourea
CID 17300163
N-(4-chloro-2,5-dimethoxyphenyl)-4-methylpiperazine-1-carboxamide
CID 108988465
N-(2-ethoxyphenyl)-1,3-thiazolidine-3-carbothioamide
CID 23907854
1-acetyl-N-(4-chloro-2,5-dimethoxyphenyl)piperidine-4-carboxamide
CID 6466145
2-[4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]-N-phenylacetamide
CID 3507302

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2,5-dimethoxyphenyl)-1,3-thiazolidine-3-carbothioamide?
The IUPAC name of N-(4-chloro-2,5-dimethoxyphenyl)-1,3-thiazolidine-3-carbothioamide (CID 23966556) is N-(4-chloro-2,5-dimethoxyphenyl)-1,3-thiazolidine-3-carbothioamide.
What is the SMILES notation for N-(4-chloro-2,5-dimethoxyphenyl)-1,3-thiazolidine-3-carbothioamide?
The canonical SMILES for N-(4-chloro-2,5-dimethoxyphenyl)-1,3-thiazolidine-3-carbothioamide is COc1cc(NC(=S)N2CCSC2)c(OC)cc1Cl.
What is the InChIKey of N-(4-chloro-2,5-dimethoxyphenyl)-1,3-thiazolidine-3-carbothioamide?
The InChIKey is JPOLHQJBTJKNLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O2S2/c1-16-10-6-9(11(17-2)5-8(10)13)14-12(18)15-3-4-19-7-15/h5-6H,3-4,7H2,1-2H3,(H,14,18).
What are the key properties of N-(4-chloro-2,5-dimethoxyphenyl)-1,3-thiazolidine-3-carbothioamide?
N-(4-chloro-2,5-dimethoxyphenyl)-1,3-thiazolidine-3-carbothioamide has a molecular weight of 318.85 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2,5-dimethoxyphenyl)-1,3-thiazolidine-3-carbothioamide is sourced from PubChem (CID 23966556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).