N-cyclopropyl-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]pyrrolidine-1-carbothioamide

C15H22N2S — CID 142310398

IUPACN-cyclopropyl-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]pyrrolidine-1-carbothioamide
SMILESC=C/C=C\C(=C/C)C1CCN(C(=S)NC2CC2)C1
InChIInChI=1S/C15H22N2S/c1-3-5-6-12(4-2)13-9-10-17(11-13)15(18)16-14-7-8-14/h3-6,13-14H,1,7-11H2,2H3,(H,16,18)/b6-5-,12-4+
InChIKeyGQLHQAVXPUAEBY-JWUPWDRQSA-N
MW262.42 g/mol
LogP3.03
Rot. Bonds4

About N-cyclopropyl-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]pyrrolidine-1-carbothioamide

N-cyclopropyl-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]pyrrolidine-1-carbothioamide (PubChem CID 142310398) has the molecular formula C15H22N2S and a molecular weight of 262.42 g/mol. Its IUPAC name is N-cyclopropyl-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]pyrrolidine-1-carbothioamide.

Molecular Properties

Compound NameN-cyclopropyl-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]pyrrolidine-1-carbothioamide
PubChem CID142310398
Molecular FormulaC15H22N2S
Molecular Weight262.42 g/mol
Exact Mass262.15
IUPAC NameN-cyclopropyl-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]pyrrolidine-1-carbothioamide
SMILESC=C/C=C\C(=C/C)C1CCN(C(=S)NC2CC2)C1
InChIInChI=1S/C15H22N2S/c1-3-5-6-12(4-2)13-9-10-17(11-13)15(18)16-14-7-8-14/h3-6,13-14H,1,7-11H2,2H3,(H,16,18)/b6-5-,12-4+
InChIKeyGQLHQAVXPUAEBY-JWUPWDRQSA-N
XLogP3.03
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.42
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methylcyclohexa-1,5-dien-1-yl)-N-propan-2-ylpyrrolidine-1-carbothioamide
CID 142310396
3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-N-(2-methylpropyl)pyrrolidine-1-carbothioamide
CID 142310400
(3R)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]pyrrolidine-1-carbothioamide
CID 166946260

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]pyrrolidine-1-carbothioamide?
The IUPAC name of N-cyclopropyl-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]pyrrolidine-1-carbothioamide (CID 142310398) is N-cyclopropyl-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]pyrrolidine-1-carbothioamide.
What is the SMILES notation for N-cyclopropyl-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]pyrrolidine-1-carbothioamide?
The canonical SMILES for N-cyclopropyl-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]pyrrolidine-1-carbothioamide is C=C/C=C\C(=C/C)C1CCN(C(=S)NC2CC2)C1.
What is the InChIKey of N-cyclopropyl-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]pyrrolidine-1-carbothioamide?
The InChIKey is GQLHQAVXPUAEBY-JWUPWDRQSA-N. The full InChI is InChI=1S/C15H22N2S/c1-3-5-6-12(4-2)13-9-10-17(11-13)15(18)16-14-7-8-14/h3-6,13-14H,1,7-11H2,2H3,(H,16,18)/b6-5-,12-4+.
What are the key properties of N-cyclopropyl-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]pyrrolidine-1-carbothioamide?
N-cyclopropyl-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]pyrrolidine-1-carbothioamide has a molecular weight of 262.42 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]pyrrolidine-1-carbothioamide is sourced from PubChem (CID 142310398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).