2,2-dichloro-1-methyl-N-(2-methyl-2,3-dihydroindole-1-carbothioyl)cyclopropane-1-carboxamide

C15H16Cl2N2OS — CID 3476067

IUPAC2,2-dichloro-1-methyl-N-(2-methyl-2,3-dihydroindole-1-carbothioyl)cyclopropane-1-carboxamide
SMILESCC1Cc2ccccc2N1C(=S)NC(=O)C1(C)CC1(Cl)Cl
InChIInChI=1S/C15H16Cl2N2OS/c1-9-7-10-5-3-4-6-11(10)19(9)13(21)18-12(20)14(2)8-15(14,16)17/h3-6,9H,7-8H2,1-2H3,(H,18,20,21)
InChIKeyRHJUFWGERXBRTQ-UHFFFAOYSA-N
MW343.28 g/mol
LogP3.42
Rot. Bonds1

About 2,2-dichloro-1-methyl-N-(2-methyl-2,3-dihydroindole-1-carbothioyl)cyclopropane-1-carboxamide

2,2-dichloro-1-methyl-N-(2-methyl-2,3-dihydroindole-1-carbothioyl)cyclopropane-1-carboxamide (PubChem CID 3476067) has the molecular formula C15H16Cl2N2OS and a molecular weight of 343.28 g/mol. Its IUPAC name is 2,2-dichloro-1-methyl-N-(2-methyl-2,3-dihydroindole-1-carbothioyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Name2,2-dichloro-1-methyl-N-(2-methyl-2,3-dihydroindole-1-carbothioyl)cyclopropane-1-carboxamide
PubChem CID3476067
Molecular FormulaC15H16Cl2N2OS
Molecular Weight343.28 g/mol
Exact Mass342.04
IUPAC Name2,2-dichloro-1-methyl-N-(2-methyl-2,3-dihydroindole-1-carbothioyl)cyclopropane-1-carboxamide
SMILESCC1Cc2ccccc2N1C(=S)NC(=O)C1(C)CC1(Cl)Cl
InChIInChI=1S/C15H16Cl2N2OS/c1-9-7-10-5-3-4-6-11(10)19(9)13(21)18-12(20)14(2)8-15(14,16)17/h3-6,9H,7-8H2,1-2H3,(H,18,20,21)
InChIKeyRHJUFWGERXBRTQ-UHFFFAOYSA-N
XLogP3.42
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.28
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-1-methyl-N-(2-methyl-2,3-dihydroindole-1-carbothioyl)cyclopropane-1-carboxamide?
The IUPAC name of 2,2-dichloro-1-methyl-N-(2-methyl-2,3-dihydroindole-1-carbothioyl)cyclopropane-1-carboxamide (CID 3476067) is 2,2-dichloro-1-methyl-N-(2-methyl-2,3-dihydroindole-1-carbothioyl)cyclopropane-1-carboxamide.
What is the SMILES notation for 2,2-dichloro-1-methyl-N-(2-methyl-2,3-dihydroindole-1-carbothioyl)cyclopropane-1-carboxamide?
The canonical SMILES for 2,2-dichloro-1-methyl-N-(2-methyl-2,3-dihydroindole-1-carbothioyl)cyclopropane-1-carboxamide is CC1Cc2ccccc2N1C(=S)NC(=O)C1(C)CC1(Cl)Cl.
What is the InChIKey of 2,2-dichloro-1-methyl-N-(2-methyl-2,3-dihydroindole-1-carbothioyl)cyclopropane-1-carboxamide?
The InChIKey is RHJUFWGERXBRTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl2N2OS/c1-9-7-10-5-3-4-6-11(10)19(9)13(21)18-12(20)14(2)8-15(14,16)17/h3-6,9H,7-8H2,1-2H3,(H,18,20,21).
What are the key properties of 2,2-dichloro-1-methyl-N-(2-methyl-2,3-dihydroindole-1-carbothioyl)cyclopropane-1-carboxamide?
2,2-dichloro-1-methyl-N-(2-methyl-2,3-dihydroindole-1-carbothioyl)cyclopropane-1-carboxamide has a molecular weight of 343.28 g/mol, XLogP of 3.42, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-1-methyl-N-(2-methyl-2,3-dihydroindole-1-carbothioyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 3476067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).