1-[(Z)-2,3-dihydropyrrolizin-1-ylideneamino]-3-prop-2-enylthiourea

C11H14N4S — CID 75479179

IUPAC1-[(Z)-2,3-dihydropyrrolizin-1-ylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N/N=C1/CCn2cccc21
InChIInChI=1S/C11H14N4S/c1-2-6-12-11(16)14-13-9-5-8-15-7-3-4-10(9)15/h2-4,7H,1,5-6,8H2,(H2,12,14,16)/b13-9-
InChIKeyAIAXMZAJQVUMHT-LCYFTJDESA-N
MW234.33 g/mol
LogP1.25
Rot. Bonds3

About 1-[(Z)-2,3-dihydropyrrolizin-1-ylideneamino]-3-prop-2-enylthiourea

1-[(Z)-2,3-dihydropyrrolizin-1-ylideneamino]-3-prop-2-enylthiourea (PubChem CID 75479179) has the molecular formula C11H14N4S and a molecular weight of 234.33 g/mol. Its IUPAC name is 1-[(Z)-2,3-dihydropyrrolizin-1-ylideneamino]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[(Z)-2,3-dihydropyrrolizin-1-ylideneamino]-3-prop-2-enylthiourea
PubChem CID75479179
Molecular FormulaC11H14N4S
Molecular Weight234.33 g/mol
Exact Mass234.09
IUPAC Name1-[(Z)-2,3-dihydropyrrolizin-1-ylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N/N=C1/CCn2cccc21
InChIInChI=1S/C11H14N4S/c1-2-6-12-11(16)14-13-9-5-8-15-7-3-4-10(9)15/h2-4,7H,1,5-6,8H2,(H2,12,14,16)/b13-9-
InChIKeyAIAXMZAJQVUMHT-LCYFTJDESA-N
XLogP1.25
TPSA41.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.33
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pyrrol(64)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-2,3-dihydropyrrolizin-1-ylideneamino]-3-prop-2-enylthiourea?
The IUPAC name of 1-[(Z)-2,3-dihydropyrrolizin-1-ylideneamino]-3-prop-2-enylthiourea (CID 75479179) is 1-[(Z)-2,3-dihydropyrrolizin-1-ylideneamino]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[(Z)-2,3-dihydropyrrolizin-1-ylideneamino]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[(Z)-2,3-dihydropyrrolizin-1-ylideneamino]-3-prop-2-enylthiourea is C=CCNC(=S)N/N=C1/CCn2cccc21.
What is the InChIKey of 1-[(Z)-2,3-dihydropyrrolizin-1-ylideneamino]-3-prop-2-enylthiourea?
The InChIKey is AIAXMZAJQVUMHT-LCYFTJDESA-N. The full InChI is InChI=1S/C11H14N4S/c1-2-6-12-11(16)14-13-9-5-8-15-7-3-4-10(9)15/h2-4,7H,1,5-6,8H2,(H2,12,14,16)/b13-9-.
What are the key properties of 1-[(Z)-2,3-dihydropyrrolizin-1-ylideneamino]-3-prop-2-enylthiourea?
1-[(Z)-2,3-dihydropyrrolizin-1-ylideneamino]-3-prop-2-enylthiourea has a molecular weight of 234.33 g/mol, XLogP of 1.25, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-2,3-dihydropyrrolizin-1-ylideneamino]-3-prop-2-enylthiourea is sourced from PubChem (CID 75479179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).