4-(2-ethyl-5-methylpyrrolidin-1-yl)-2-methylbenzenecarbothioamide

C15H22N2S — CID 83227296

IUPAC4-(2-ethyl-5-methylpyrrolidin-1-yl)-2-methylbenzenecarbothioamide
SMILESCCC1CCC(C)N1c1ccc(C(N)=S)c(C)c1
InChIInChI=1S/C15H22N2S/c1-4-12-6-5-11(3)17(12)13-7-8-14(15(16)18)10(2)9-13/h7-9,11-12H,4-6H2,1-3H3,(H2,16,18)
InChIKeyVXCIKVHIEZWVPC-UHFFFAOYSA-N
MW262.42 g/mol
LogP3.40
Rot. Bonds3

About 4-(2-ethyl-5-methylpyrrolidin-1-yl)-2-methylbenzenecarbothioamide

4-(2-ethyl-5-methylpyrrolidin-1-yl)-2-methylbenzenecarbothioamide (PubChem CID 83227296) has the molecular formula C15H22N2S and a molecular weight of 262.42 g/mol. Its IUPAC name is 4-(2-ethyl-5-methylpyrrolidin-1-yl)-2-methylbenzenecarbothioamide.

Molecular Properties

Compound Name4-(2-ethyl-5-methylpyrrolidin-1-yl)-2-methylbenzenecarbothioamide
PubChem CID83227296
Molecular FormulaC15H22N2S
Molecular Weight262.42 g/mol
Exact Mass262.15
IUPAC Name4-(2-ethyl-5-methylpyrrolidin-1-yl)-2-methylbenzenecarbothioamide
SMILESCCC1CCC(C)N1c1ccc(C(N)=S)c(C)c1
InChIInChI=1S/C15H22N2S/c1-4-12-6-5-11(3)17(12)13-7-8-14(15(16)18)10(2)9-13/h7-9,11-12H,4-6H2,1-3H3,(H2,16,18)
InChIKeyVXCIKVHIEZWVPC-UHFFFAOYSA-N
XLogP3.40
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.42
LogP ≤ 53.40
H-Bond Donors ≤ 51
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 4-(2-ethyl-5-methylpyrrolidin-1-yl)-2-methylbenzenecarbothioamide?
The IUPAC name of 4-(2-ethyl-5-methylpyrrolidin-1-yl)-2-methylbenzenecarbothioamide (CID 83227296) is 4-(2-ethyl-5-methylpyrrolidin-1-yl)-2-methylbenzenecarbothioamide.
What is the SMILES notation for 4-(2-ethyl-5-methylpyrrolidin-1-yl)-2-methylbenzenecarbothioamide?
The canonical SMILES for 4-(2-ethyl-5-methylpyrrolidin-1-yl)-2-methylbenzenecarbothioamide is CCC1CCC(C)N1c1ccc(C(N)=S)c(C)c1.
What is the InChIKey of 4-(2-ethyl-5-methylpyrrolidin-1-yl)-2-methylbenzenecarbothioamide?
The InChIKey is VXCIKVHIEZWVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2S/c1-4-12-6-5-11(3)17(12)13-7-8-14(15(16)18)10(2)9-13/h7-9,11-12H,4-6H2,1-3H3,(H2,16,18).
What are the key properties of 4-(2-ethyl-5-methylpyrrolidin-1-yl)-2-methylbenzenecarbothioamide?
4-(2-ethyl-5-methylpyrrolidin-1-yl)-2-methylbenzenecarbothioamide has a molecular weight of 262.42 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethyl-5-methylpyrrolidin-1-yl)-2-methylbenzenecarbothioamide is sourced from PubChem (CID 83227296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).