(3R)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]pyrrolidine-1-carbothioamide

C12H18N2S — CID 166946260

IUPAC(3R)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]pyrrolidine-1-carbothioamide
SMILESC=C(/C=C\C=C/C)[C@H]1CCN(C(N)=S)C1
InChIInChI=1S/C12H18N2S/c1-3-4-5-6-10(2)11-7-8-14(9-11)12(13)15/h3-6,11H,2,7-9H2,1H3,(H2,13,15)/b4-3-,6-5-/t11-/m0/s1
InChIKeyPKEHZYKZIMLIFB-JTKKVQRISA-N
MW222.36 g/mol
LogP2.24
Rot. Bonds3

About (3R)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]pyrrolidine-1-carbothioamide

(3R)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]pyrrolidine-1-carbothioamide (PubChem CID 166946260) has the molecular formula C12H18N2S and a molecular weight of 222.36 g/mol. Its IUPAC name is (3R)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]pyrrolidine-1-carbothioamide.

Molecular Properties

Compound Name(3R)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]pyrrolidine-1-carbothioamide
PubChem CID166946260
Molecular FormulaC12H18N2S
Molecular Weight222.36 g/mol
Exact Mass222.12
IUPAC Name(3R)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]pyrrolidine-1-carbothioamide
SMILESC=C(/C=C\C=C/C)[C@H]1CCN(C(N)=S)C1
InChIInChI=1S/C12H18N2S/c1-3-4-5-6-10(2)11-7-8-14(9-11)12(13)15/h3-6,11H,2,7-9H2,1H3,(H2,13,15)/b4-3-,6-5-/t11-/m0/s1
InChIKeyPKEHZYKZIMLIFB-JTKKVQRISA-N
XLogP2.24
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.36
LogP ≤ 52.24
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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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]pyrrolidine-1-carbothioamide?
The IUPAC name of (3R)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]pyrrolidine-1-carbothioamide (CID 166946260) is (3R)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]pyrrolidine-1-carbothioamide.
What is the SMILES notation for (3R)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]pyrrolidine-1-carbothioamide?
The canonical SMILES for (3R)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]pyrrolidine-1-carbothioamide is C=C(/C=C\C=C/C)[C@H]1CCN(C(N)=S)C1.
What is the InChIKey of (3R)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]pyrrolidine-1-carbothioamide?
The InChIKey is PKEHZYKZIMLIFB-JTKKVQRISA-N. The full InChI is InChI=1S/C12H18N2S/c1-3-4-5-6-10(2)11-7-8-14(9-11)12(13)15/h3-6,11H,2,7-9H2,1H3,(H2,13,15)/b4-3-,6-5-/t11-/m0/s1.
What are the key properties of (3R)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]pyrrolidine-1-carbothioamide?
(3R)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]pyrrolidine-1-carbothioamide has a molecular weight of 222.36 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]pyrrolidine-1-carbothioamide is sourced from PubChem (CID 166946260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).