3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide

C18H19Cl2N3OS2 — CID 3299206

IUPAC3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide
SMILESCc1ccc(CSc2nnc(NC(=O)C3C(C=C(Cl)Cl)C3(C)C)s2)cc1
InChIInChI=1S/C18H19Cl2N3OS2/c1-10-4-6-11(7-5-10)9-25-17-23-22-16(26-17)21-15(24)14-12(8-13(19)20)18(14,2)3/h4-8,12,14H,9H2,1-3H3,(H,21,22,24)
InChIKeyKMDZZSCQTKRPKL-UHFFFAOYSA-N
MW428.41 g/mol
LogP5.67
Rot. Bonds6

About 3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide

3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide (PubChem CID 3299206) has the molecular formula C18H19Cl2N3OS2 and a molecular weight of 428.41 g/mol. Its IUPAC name is 3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide
PubChem CID3299206
Molecular FormulaC18H19Cl2N3OS2
Molecular Weight428.41 g/mol
Exact Mass427.03
IUPAC Name3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide
SMILESCc1ccc(CSc2nnc(NC(=O)C3C(C=C(Cl)Cl)C3(C)C)s2)cc1
InChIInChI=1S/C18H19Cl2N3OS2/c1-10-4-6-11(7-5-10)9-25-17-23-22-16(26-17)21-15(24)14-12(8-13(19)20)18(14,2)3/h4-8,12,14H,9H2,1-3H3,(H,21,22,24)
InChIKeyKMDZZSCQTKRPKL-UHFFFAOYSA-N
XLogP5.67
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.41
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide?
The IUPAC name of 3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide (CID 3299206) is 3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for 3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide?
The canonical SMILES for 3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide is Cc1ccc(CSc2nnc(NC(=O)C3C(C=C(Cl)Cl)C3(C)C)s2)cc1.
What is the InChIKey of 3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide?
The InChIKey is KMDZZSCQTKRPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2N3OS2/c1-10-4-6-11(7-5-10)9-25-17-23-22-16(26-17)21-15(24)14-12(8-13(19)20)18(14,2)3/h4-8,12,14H,9H2,1-3H3,(H,21,22,24).
What are the key properties of 3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide?
3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide has a molecular weight of 428.41 g/mol, XLogP of 5.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 3299206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).