1-prop-2-enyl-3-[(E)-[(2E,4E)-5-thiophen-2-ylpenta-2,4-dienylidene]amino]thiourea

C13H15N3S2 — CID 90675431

IUPAC1-prop-2-enyl-3-[(E)-[(2E,4E)-5-thiophen-2-ylpenta-2,4-dienylidene]amino]thiourea
SMILESC=CCNC(=S)N/N=C/C=C/C=C/c1cccs1
InChIInChI=1S/C13H15N3S2/c1-2-9-14-13(17)16-15-10-5-3-4-7-12-8-6-11-18-12/h2-8,10-11H,1,9H2,(H2,14,16,17)/b5-3+,7-4+,15-10+
InChIKeyXMBLWLPWKSRCBS-LSSSNMCYSA-N
MW277.42 g/mol
LogP2.95
Rot. Bonds6

About 1-prop-2-enyl-3-[(E)-[(2E,4E)-5-thiophen-2-ylpenta-2,4-dienylidene]amino]thiourea

1-prop-2-enyl-3-[(E)-[(2E,4E)-5-thiophen-2-ylpenta-2,4-dienylidene]amino]thiourea (PubChem CID 90675431) has the molecular formula C13H15N3S2 and a molecular weight of 277.42 g/mol. Its IUPAC name is 1-prop-2-enyl-3-[(E)-[(2E,4E)-5-thiophen-2-ylpenta-2,4-dienylidene]amino]thiourea.

Molecular Properties

Compound Name1-prop-2-enyl-3-[(E)-[(2E,4E)-5-thiophen-2-ylpenta-2,4-dienylidene]amino]thiourea
PubChem CID90675431
Molecular FormulaC13H15N3S2
Molecular Weight277.42 g/mol
Exact Mass277.07
IUPAC Name1-prop-2-enyl-3-[(E)-[(2E,4E)-5-thiophen-2-ylpenta-2,4-dienylidene]amino]thiourea
SMILESC=CCNC(=S)N/N=C/C=C/C=C/c1cccs1
InChIInChI=1S/C13H15N3S2/c1-2-9-14-13(17)16-15-10-5-3-4-7-12-8-6-11-18-12/h2-8,10-11H,1,9H2,(H2,14,16,17)/b5-3+,7-4+,15-10+
InChIKeyXMBLWLPWKSRCBS-LSSSNMCYSA-N
XLogP2.95
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.42
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-prop-2-enyl-3-[(E)-[(2E,4E)-5-thiophen-2-ylpenta-2,4-dienylidene]amino]thiourea?
The IUPAC name of 1-prop-2-enyl-3-[(E)-[(2E,4E)-5-thiophen-2-ylpenta-2,4-dienylidene]amino]thiourea (CID 90675431) is 1-prop-2-enyl-3-[(E)-[(2E,4E)-5-thiophen-2-ylpenta-2,4-dienylidene]amino]thiourea.
What is the SMILES notation for 1-prop-2-enyl-3-[(E)-[(2E,4E)-5-thiophen-2-ylpenta-2,4-dienylidene]amino]thiourea?
The canonical SMILES for 1-prop-2-enyl-3-[(E)-[(2E,4E)-5-thiophen-2-ylpenta-2,4-dienylidene]amino]thiourea is C=CCNC(=S)N/N=C/C=C/C=C/c1cccs1.
What is the InChIKey of 1-prop-2-enyl-3-[(E)-[(2E,4E)-5-thiophen-2-ylpenta-2,4-dienylidene]amino]thiourea?
The InChIKey is XMBLWLPWKSRCBS-LSSSNMCYSA-N. The full InChI is InChI=1S/C13H15N3S2/c1-2-9-14-13(17)16-15-10-5-3-4-7-12-8-6-11-18-12/h2-8,10-11H,1,9H2,(H2,14,16,17)/b5-3+,7-4+,15-10+.
What are the key properties of 1-prop-2-enyl-3-[(E)-[(2E,4E)-5-thiophen-2-ylpenta-2,4-dienylidene]amino]thiourea?
1-prop-2-enyl-3-[(E)-[(2E,4E)-5-thiophen-2-ylpenta-2,4-dienylidene]amino]thiourea has a molecular weight of 277.42 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-enyl-3-[(E)-[(2E,4E)-5-thiophen-2-ylpenta-2,4-dienylidene]amino]thiourea is sourced from PubChem (CID 90675431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).