2-(3,4-dichlorophenyl)-N-methyl-N-[(2S)-2-pyrrolidin-1-ylcyclohexyl]ethanethioamide

C19H26Cl2N2S — CID 6712725

IUPAC2-(3,4-dichlorophenyl)-N-methyl-N-[(2S)-2-pyrrolidin-1-ylcyclohexyl]ethanethioamide
SMILESCN(C(=S)Cc1ccc(Cl)c(Cl)c1)C1CCCC[C@@H]1N1CCCC1
InChIInChI=1S/C19H26Cl2N2S/c1-22(19(24)13-14-8-9-15(20)16(21)12-14)17-6-2-3-7-18(17)23-10-4-5-11-23/h8-9,12,17-18H,2-7,10-11,13H2,1H3/t17?,18-/m0/s1
InChIKeyZMSCMFHMSAHZHU-ZVAWYAOSSA-N
MW385.40 g/mol
LogP5.20
Rot. Bonds4

About 2-(3,4-dichlorophenyl)-N-methyl-N-[(2S)-2-pyrrolidin-1-ylcyclohexyl]ethanethioamide

2-(3,4-dichlorophenyl)-N-methyl-N-[(2S)-2-pyrrolidin-1-ylcyclohexyl]ethanethioamide (PubChem CID 6712725) has the molecular formula C19H26Cl2N2S and a molecular weight of 385.40 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-N-methyl-N-[(2S)-2-pyrrolidin-1-ylcyclohexyl]ethanethioamide.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-N-methyl-N-[(2S)-2-pyrrolidin-1-ylcyclohexyl]ethanethioamide
PubChem CID6712725
Molecular FormulaC19H26Cl2N2S
Molecular Weight385.40 g/mol
Exact Mass384.12
IUPAC Name2-(3,4-dichlorophenyl)-N-methyl-N-[(2S)-2-pyrrolidin-1-ylcyclohexyl]ethanethioamide
SMILESCN(C(=S)Cc1ccc(Cl)c(Cl)c1)C1CCCC[C@@H]1N1CCCC1
InChIInChI=1S/C19H26Cl2N2S/c1-22(19(24)13-14-8-9-15(20)16(21)12-14)17-6-2-3-7-18(17)23-10-4-5-11-23/h8-9,12,17-18H,2-7,10-11,13H2,1H3/t17?,18-/m0/s1
InChIKeyZMSCMFHMSAHZHU-ZVAWYAOSSA-N
XLogP5.20
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.40
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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)-N-methyl-N-[(2S)-2-pyrrolidin-1-ylcyclohexyl]ethanethioamide?
The IUPAC name of 2-(3,4-dichlorophenyl)-N-methyl-N-[(2S)-2-pyrrolidin-1-ylcyclohexyl]ethanethioamide (CID 6712725) is 2-(3,4-dichlorophenyl)-N-methyl-N-[(2S)-2-pyrrolidin-1-ylcyclohexyl]ethanethioamide.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-N-methyl-N-[(2S)-2-pyrrolidin-1-ylcyclohexyl]ethanethioamide?
The canonical SMILES for 2-(3,4-dichlorophenyl)-N-methyl-N-[(2S)-2-pyrrolidin-1-ylcyclohexyl]ethanethioamide is CN(C(=S)Cc1ccc(Cl)c(Cl)c1)C1CCCC[C@@H]1N1CCCC1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-N-methyl-N-[(2S)-2-pyrrolidin-1-ylcyclohexyl]ethanethioamide?
The InChIKey is ZMSCMFHMSAHZHU-ZVAWYAOSSA-N. The full InChI is InChI=1S/C19H26Cl2N2S/c1-22(19(24)13-14-8-9-15(20)16(21)12-14)17-6-2-3-7-18(17)23-10-4-5-11-23/h8-9,12,17-18H,2-7,10-11,13H2,1H3/t17?,18-/m0/s1.
What are the key properties of 2-(3,4-dichlorophenyl)-N-methyl-N-[(2S)-2-pyrrolidin-1-ylcyclohexyl]ethanethioamide?
2-(3,4-dichlorophenyl)-N-methyl-N-[(2S)-2-pyrrolidin-1-ylcyclohexyl]ethanethioamide has a molecular weight of 385.40 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-N-methyl-N-[(2S)-2-pyrrolidin-1-ylcyclohexyl]ethanethioamide is sourced from PubChem (CID 6712725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).