N-(4-methylphenyl)-2-thiophen-2-yl-1,3-thiazolidine-3-carbothioamide

C15H16N2S3 — CID 5045076

IUPACN-(4-methylphenyl)-2-thiophen-2-yl-1,3-thiazolidine-3-carbothioamide
SMILESCc1ccc(NC(=S)N2CCSC2c2cccs2)cc1
InChIInChI=1S/C15H16N2S3/c1-11-4-6-12(7-5-11)16-15(18)17-8-10-20-14(17)13-3-2-9-19-13/h2-7,9,14H,8,10H2,1H3,(H,16,18)
InChIKeyMKXABSSLTCDCIT-UHFFFAOYSA-N
MW320.51 g/mol
LogP4.50
Rot. Bonds2

About N-(4-methylphenyl)-2-thiophen-2-yl-1,3-thiazolidine-3-carbothioamide

N-(4-methylphenyl)-2-thiophen-2-yl-1,3-thiazolidine-3-carbothioamide (PubChem CID 5045076) has the molecular formula C15H16N2S3 and a molecular weight of 320.51 g/mol. Its IUPAC name is N-(4-methylphenyl)-2-thiophen-2-yl-1,3-thiazolidine-3-carbothioamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-2-thiophen-2-yl-1,3-thiazolidine-3-carbothioamide
PubChem CID5045076
Molecular FormulaC15H16N2S3
Molecular Weight320.51 g/mol
Exact Mass320.05
IUPAC NameN-(4-methylphenyl)-2-thiophen-2-yl-1,3-thiazolidine-3-carbothioamide
SMILESCc1ccc(NC(=S)N2CCSC2c2cccs2)cc1
InChIInChI=1S/C15H16N2S3/c1-11-4-6-12(7-5-11)16-15(18)17-8-10-20-14(17)13-3-2-9-19-13/h2-7,9,14H,8,10H2,1H3,(H,16,18)
InChIKeyMKXABSSLTCDCIT-UHFFFAOYSA-N
XLogP4.50
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.51
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-(4-methylphenyl)-2-thiophen-2-yl-1,3-thiazolidine-3-carbothioamide?
The IUPAC name of N-(4-methylphenyl)-2-thiophen-2-yl-1,3-thiazolidine-3-carbothioamide (CID 5045076) is N-(4-methylphenyl)-2-thiophen-2-yl-1,3-thiazolidine-3-carbothioamide.
What is the SMILES notation for N-(4-methylphenyl)-2-thiophen-2-yl-1,3-thiazolidine-3-carbothioamide?
The canonical SMILES for N-(4-methylphenyl)-2-thiophen-2-yl-1,3-thiazolidine-3-carbothioamide is Cc1ccc(NC(=S)N2CCSC2c2cccs2)cc1.
What is the InChIKey of N-(4-methylphenyl)-2-thiophen-2-yl-1,3-thiazolidine-3-carbothioamide?
The InChIKey is MKXABSSLTCDCIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2S3/c1-11-4-6-12(7-5-11)16-15(18)17-8-10-20-14(17)13-3-2-9-19-13/h2-7,9,14H,8,10H2,1H3,(H,16,18).
What are the key properties of N-(4-methylphenyl)-2-thiophen-2-yl-1,3-thiazolidine-3-carbothioamide?
N-(4-methylphenyl)-2-thiophen-2-yl-1,3-thiazolidine-3-carbothioamide has a molecular weight of 320.51 g/mol, XLogP of 4.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-2-thiophen-2-yl-1,3-thiazolidine-3-carbothioamide is sourced from PubChem (CID 5045076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).