2-(3,4-dichlorophenyl)-1,3-thiazole-4-carbothioamide

C10H6Cl2N2S2 — CID 82515868

IUPAC2-(3,4-dichlorophenyl)-1,3-thiazole-4-carbothioamide
SMILESNC(=S)c1csc(-c2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C10H6Cl2N2S2/c11-6-2-1-5(3-7(6)12)10-14-8(4-16-10)9(13)15/h1-4H,(H2,13,15)
InChIKeyHRPRKBOJRZWNKR-UHFFFAOYSA-N
MW289.21 g/mol
LogP3.75
Rot. Bonds2

About 2-(3,4-dichlorophenyl)-1,3-thiazole-4-carbothioamide

2-(3,4-dichlorophenyl)-1,3-thiazole-4-carbothioamide (PubChem CID 82515868) has the molecular formula C10H6Cl2N2S2 and a molecular weight of 289.21 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-1,3-thiazole-4-carbothioamide.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-1,3-thiazole-4-carbothioamide
PubChem CID82515868
Molecular FormulaC10H6Cl2N2S2
Molecular Weight289.21 g/mol
Exact Mass287.93
IUPAC Name2-(3,4-dichlorophenyl)-1,3-thiazole-4-carbothioamide
SMILESNC(=S)c1csc(-c2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C10H6Cl2N2S2/c11-6-2-1-5(3-7(6)12)10-14-8(4-16-10)9(13)15/h1-4H,(H2,13,15)
InChIKeyHRPRKBOJRZWNKR-UHFFFAOYSA-N
XLogP3.75
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.21
LogP ≤ 53.75
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 2-(3,4-dichlorophenyl)-1,3-thiazole-4-carbothioamide?
The IUPAC name of 2-(3,4-dichlorophenyl)-1,3-thiazole-4-carbothioamide (CID 82515868) is 2-(3,4-dichlorophenyl)-1,3-thiazole-4-carbothioamide.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-1,3-thiazole-4-carbothioamide?
The canonical SMILES for 2-(3,4-dichlorophenyl)-1,3-thiazole-4-carbothioamide is NC(=S)c1csc(-c2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-1,3-thiazole-4-carbothioamide?
The InChIKey is HRPRKBOJRZWNKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6Cl2N2S2/c11-6-2-1-5(3-7(6)12)10-14-8(4-16-10)9(13)15/h1-4H,(H2,13,15).
What are the key properties of 2-(3,4-dichlorophenyl)-1,3-thiazole-4-carbothioamide?
2-(3,4-dichlorophenyl)-1,3-thiazole-4-carbothioamide has a molecular weight of 289.21 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-1,3-thiazole-4-carbothioamide is sourced from PubChem (CID 82515868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).