N-(3-chlorophenyl)-5-methyl-2-(2-methylthiophen-3-yl)imino-1,3-thiazolidine-3-carbothioamide

C16H16ClN3S3 — CID 88763914

IUPACN-(3-chlorophenyl)-5-methyl-2-(2-methylthiophen-3-yl)imino-1,3-thiazolidine-3-carbothioamide
SMILESCc1sccc1/N=C1\SC(C)CN1C(=S)Nc1cccc(Cl)c1
InChIInChI=1S/C16H16ClN3S3/c1-10-9-20(15(21)18-13-5-3-4-12(17)8-13)16(23-10)19-14-6-7-22-11(14)2/h3-8,10H,9H2,1-2H3,(H,18,21)/b19-16-
InChIKeyCRMMIGSMIWENPY-MNDPQUGUSA-N
MW381.98 g/mol
LogP5.53
Rot. Bonds2

About N-(3-chlorophenyl)-5-methyl-2-(2-methylthiophen-3-yl)imino-1,3-thiazolidine-3-carbothioamide

N-(3-chlorophenyl)-5-methyl-2-(2-methylthiophen-3-yl)imino-1,3-thiazolidine-3-carbothioamide (PubChem CID 88763914) has the molecular formula C16H16ClN3S3 and a molecular weight of 381.98 g/mol. Its IUPAC name is N-(3-chlorophenyl)-5-methyl-2-(2-methylthiophen-3-yl)imino-1,3-thiazolidine-3-carbothioamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-5-methyl-2-(2-methylthiophen-3-yl)imino-1,3-thiazolidine-3-carbothioamide
PubChem CID88763914
Molecular FormulaC16H16ClN3S3
Molecular Weight381.98 g/mol
Exact Mass381.02
IUPAC NameN-(3-chlorophenyl)-5-methyl-2-(2-methylthiophen-3-yl)imino-1,3-thiazolidine-3-carbothioamide
SMILESCc1sccc1/N=C1\SC(C)CN1C(=S)Nc1cccc(Cl)c1
InChIInChI=1S/C16H16ClN3S3/c1-10-9-20(15(21)18-13-5-3-4-12(17)8-13)16(23-10)19-14-6-7-22-11(14)2/h3-8,10H,9H2,1-2H3,(H,18,21)/b19-16-
InChIKeyCRMMIGSMIWENPY-MNDPQUGUSA-N
XLogP5.53
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.98
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-5-methyl-2-(2-methylthiophen-3-yl)imino-1,3-thiazolidine-3-carbothioamide?
The IUPAC name of N-(3-chlorophenyl)-5-methyl-2-(2-methylthiophen-3-yl)imino-1,3-thiazolidine-3-carbothioamide (CID 88763914) is N-(3-chlorophenyl)-5-methyl-2-(2-methylthiophen-3-yl)imino-1,3-thiazolidine-3-carbothioamide.
What is the SMILES notation for N-(3-chlorophenyl)-5-methyl-2-(2-methylthiophen-3-yl)imino-1,3-thiazolidine-3-carbothioamide?
The canonical SMILES for N-(3-chlorophenyl)-5-methyl-2-(2-methylthiophen-3-yl)imino-1,3-thiazolidine-3-carbothioamide is Cc1sccc1/N=C1\SC(C)CN1C(=S)Nc1cccc(Cl)c1.
What is the InChIKey of N-(3-chlorophenyl)-5-methyl-2-(2-methylthiophen-3-yl)imino-1,3-thiazolidine-3-carbothioamide?
The InChIKey is CRMMIGSMIWENPY-MNDPQUGUSA-N. The full InChI is InChI=1S/C16H16ClN3S3/c1-10-9-20(15(21)18-13-5-3-4-12(17)8-13)16(23-10)19-14-6-7-22-11(14)2/h3-8,10H,9H2,1-2H3,(H,18,21)/b19-16-.
What are the key properties of N-(3-chlorophenyl)-5-methyl-2-(2-methylthiophen-3-yl)imino-1,3-thiazolidine-3-carbothioamide?
N-(3-chlorophenyl)-5-methyl-2-(2-methylthiophen-3-yl)imino-1,3-thiazolidine-3-carbothioamide has a molecular weight of 381.98 g/mol, XLogP of 5.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-5-methyl-2-(2-methylthiophen-3-yl)imino-1,3-thiazolidine-3-carbothioamide is sourced from PubChem (CID 88763914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).