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

C14H20N2S — CID 83227295

IUPAC4-(2-ethyl-5-methylpyrrolidin-1-yl)benzenecarbothioamide
SMILESCCC1CCC(C)N1c1ccc(C(N)=S)cc1
InChIInChI=1S/C14H20N2S/c1-3-12-7-4-10(2)16(12)13-8-5-11(6-9-13)14(15)17/h5-6,8-10,12H,3-4,7H2,1-2H3,(H2,15,17)
InChIKeyHTNIFTSVNVWMQE-UHFFFAOYSA-N
MW248.39 g/mol
LogP3.09
Rot. Bonds3

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

4-(2-ethyl-5-methylpyrrolidin-1-yl)benzenecarbothioamide (PubChem CID 83227295) has the molecular formula C14H20N2S and a molecular weight of 248.39 g/mol. Its IUPAC name is 4-(2-ethyl-5-methylpyrrolidin-1-yl)benzenecarbothioamide.

Molecular Properties

Compound Name4-(2-ethyl-5-methylpyrrolidin-1-yl)benzenecarbothioamide
PubChem CID83227295
Molecular FormulaC14H20N2S
Molecular Weight248.39 g/mol
Exact Mass248.13
IUPAC Name4-(2-ethyl-5-methylpyrrolidin-1-yl)benzenecarbothioamide
SMILESCCC1CCC(C)N1c1ccc(C(N)=S)cc1
InChIInChI=1S/C14H20N2S/c1-3-12-7-4-10(2)16(12)13-8-5-11(6-9-13)14(15)17/h5-6,8-10,12H,3-4,7H2,1-2H3,(H2,15,17)
InChIKeyHTNIFTSVNVWMQE-UHFFFAOYSA-N
XLogP3.09
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 53.09
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)benzenecarbothioamide?
The IUPAC name of 4-(2-ethyl-5-methylpyrrolidin-1-yl)benzenecarbothioamide (CID 83227295) is 4-(2-ethyl-5-methylpyrrolidin-1-yl)benzenecarbothioamide.
What is the SMILES notation for 4-(2-ethyl-5-methylpyrrolidin-1-yl)benzenecarbothioamide?
The canonical SMILES for 4-(2-ethyl-5-methylpyrrolidin-1-yl)benzenecarbothioamide is CCC1CCC(C)N1c1ccc(C(N)=S)cc1.
What is the InChIKey of 4-(2-ethyl-5-methylpyrrolidin-1-yl)benzenecarbothioamide?
The InChIKey is HTNIFTSVNVWMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2S/c1-3-12-7-4-10(2)16(12)13-8-5-11(6-9-13)14(15)17/h5-6,8-10,12H,3-4,7H2,1-2H3,(H2,15,17).
What are the key properties of 4-(2-ethyl-5-methylpyrrolidin-1-yl)benzenecarbothioamide?
4-(2-ethyl-5-methylpyrrolidin-1-yl)benzenecarbothioamide has a molecular weight of 248.39 g/mol, XLogP of 3.09, 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)benzenecarbothioamide is sourced from PubChem (CID 83227295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).