trans-(1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide

C13H15Cl2N3OS2 — CID 2143414

IUPACtrans-(1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide
SMILESC=CCSc1nnc(NC(=O)[C@@H]2[C@H](C=C(Cl)Cl)C2(C)C)s1
InChIInChI=1S/C13H15Cl2N3OS2/c1-4-5-20-12-18-17-11(21-12)16-10(19)9-7(6-8(14)15)13(9,2)3/h4,6-7,9H,1,5H2,2-3H3,(H,16,17,19)/t7-,9-/m0/s1
InChIKeyQTXOTKKPKPOXMQ-CBAPKCEASA-N
MW364.32 g/mol
LogP4.35
Rot. Bonds6

About trans-(1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide

trans-(1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide (PubChem CID 2143414) has the molecular formula C13H15Cl2N3OS2 and a molecular weight of 364.32 g/mol. Its IUPAC name is trans-(1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide
PubChem CID2143414
Molecular FormulaC13H15Cl2N3OS2
Molecular Weight364.32 g/mol
Exact Mass363.00
IUPAC Nametrans-(1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide
SMILESC=CCSc1nnc(NC(=O)[C@@H]2[C@H](C=C(Cl)Cl)C2(C)C)s1
InChIInChI=1S/C13H15Cl2N3OS2/c1-4-5-20-12-18-17-11(21-12)16-10(19)9-7(6-8(14)15)13(9,2)3/h4,6-7,9H,1,5H2,2-3H3,(H,16,17,19)/t7-,9-/m0/s1
InChIKeyQTXOTKKPKPOXMQ-CBAPKCEASA-N
XLogP4.35
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.32
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze trans-(1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide
CID 3299206
trans-(1S,3S)-3-(2,2-dichloroethenyl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylcyclopropane-1-carboxamide
CID 6959587
4,4-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)cyclohexane-1-carboxamide
CID 167756377
cis-(1S,2R)-2-methyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide
CID 41411722
2,2-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)cyclobutane-1-carboxamide
CID 167808635
4,4-difluoro-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)cyclohexane-1-carboxamide
CID 167864114
N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)oxetane-2-carboxamide
CID 167891853
2-(2,3,4,5,6-pentafluorophenyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 24555010
(2E,4E)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)hexa-2,4-dienamide
CID 18282914
N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-1-prop-2-ynylcyclopropane-1-carboxamide
CID 167842366
trans-(1R,3S)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
CID 27146985
4-tert-butyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 44791738

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide (CID 2143414) is trans-(1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide is C=CCSc1nnc(NC(=O)[C@@H]2[C@H](C=C(Cl)Cl)C2(C)C)s1.
What is the InChIKey of trans-(1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide?
The InChIKey is QTXOTKKPKPOXMQ-CBAPKCEASA-N. The full InChI is InChI=1S/C13H15Cl2N3OS2/c1-4-5-20-12-18-17-11(21-12)16-10(19)9-7(6-8(14)15)13(9,2)3/h4,6-7,9H,1,5H2,2-3H3,(H,16,17,19)/t7-,9-/m0/s1.
What are the key properties of trans-(1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide?
trans-(1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide has a molecular weight of 364.32 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 2143414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).