5-(3,4-dichlorophenyl)-4-propan-2-yl-2,3-dihydro-1,3-thiazole-2-thiol

C12H13Cl2NS2 — CID 167489813

IUPAC5-(3,4-dichlorophenyl)-4-propan-2-yl-2,3-dihydro-1,3-thiazole-2-thiol
SMILESCC(C)C1=C(c2ccc(Cl)c(Cl)c2)SC(S)N1
InChIInChI=1S/C12H13Cl2NS2/c1-6(2)10-11(17-12(16)15-10)7-3-4-8(13)9(14)5-7/h3-6,12,15-16H,1-2H3
InChIKeyUTVVMZOABWFXGR-UHFFFAOYSA-N
MW306.28 g/mol
LogP4.87
Rot. Bonds2

About 5-(3,4-dichlorophenyl)-4-propan-2-yl-2,3-dihydro-1,3-thiazole-2-thiol

5-(3,4-dichlorophenyl)-4-propan-2-yl-2,3-dihydro-1,3-thiazole-2-thiol (PubChem CID 167489813) has the molecular formula C12H13Cl2NS2 and a molecular weight of 306.28 g/mol. Its IUPAC name is 5-(3,4-dichlorophenyl)-4-propan-2-yl-2,3-dihydro-1,3-thiazole-2-thiol.

Molecular Properties

Compound Name5-(3,4-dichlorophenyl)-4-propan-2-yl-2,3-dihydro-1,3-thiazole-2-thiol
PubChem CID167489813
Molecular FormulaC12H13Cl2NS2
Molecular Weight306.28 g/mol
Exact Mass304.99
IUPAC Name5-(3,4-dichlorophenyl)-4-propan-2-yl-2,3-dihydro-1,3-thiazole-2-thiol
SMILESCC(C)C1=C(c2ccc(Cl)c(Cl)c2)SC(S)N1
InChIInChI=1S/C12H13Cl2NS2/c1-6(2)10-11(17-12(16)15-10)7-3-4-8(13)9(14)5-7/h3-6,12,15-16H,1-2H3
InChIKeyUTVVMZOABWFXGR-UHFFFAOYSA-N
XLogP4.87
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dichlorophenyl)-4-propan-2-yl-2,3-dihydro-1,3-thiazole-2-thiol?
The IUPAC name of 5-(3,4-dichlorophenyl)-4-propan-2-yl-2,3-dihydro-1,3-thiazole-2-thiol (CID 167489813) is 5-(3,4-dichlorophenyl)-4-propan-2-yl-2,3-dihydro-1,3-thiazole-2-thiol.
What is the SMILES notation for 5-(3,4-dichlorophenyl)-4-propan-2-yl-2,3-dihydro-1,3-thiazole-2-thiol?
The canonical SMILES for 5-(3,4-dichlorophenyl)-4-propan-2-yl-2,3-dihydro-1,3-thiazole-2-thiol is CC(C)C1=C(c2ccc(Cl)c(Cl)c2)SC(S)N1.
What is the InChIKey of 5-(3,4-dichlorophenyl)-4-propan-2-yl-2,3-dihydro-1,3-thiazole-2-thiol?
The InChIKey is UTVVMZOABWFXGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2NS2/c1-6(2)10-11(17-12(16)15-10)7-3-4-8(13)9(14)5-7/h3-6,12,15-16H,1-2H3.
What are the key properties of 5-(3,4-dichlorophenyl)-4-propan-2-yl-2,3-dihydro-1,3-thiazole-2-thiol?
5-(3,4-dichlorophenyl)-4-propan-2-yl-2,3-dihydro-1,3-thiazole-2-thiol has a molecular weight of 306.28 g/mol, XLogP of 4.87, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dichlorophenyl)-4-propan-2-yl-2,3-dihydro-1,3-thiazole-2-thiol is sourced from PubChem (CID 167489813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).