1-(2,3-dihydroinden-1-ylideneamino)-3-prop-2-enylthiourea

C13H15N3S — CID 4658357

IUPAC1-(2,3-dihydroinden-1-ylideneamino)-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NN=C1CCc2ccccc21
InChIInChI=1S/C13H15N3S/c1-2-9-14-13(17)16-15-12-8-7-10-5-3-4-6-11(10)12/h2-6H,1,7-9H2,(H2,14,16,17)
InChIKeyJTGPPICOYPXMBO-UHFFFAOYSA-N
MW245.35 g/mol
LogP1.99
Rot. Bonds3

About 1-(2,3-dihydroinden-1-ylideneamino)-3-prop-2-enylthiourea

1-(2,3-dihydroinden-1-ylideneamino)-3-prop-2-enylthiourea (PubChem CID 4658357) has the molecular formula C13H15N3S and a molecular weight of 245.35 g/mol. Its IUPAC name is 1-(2,3-dihydroinden-1-ylideneamino)-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-(2,3-dihydroinden-1-ylideneamino)-3-prop-2-enylthiourea
PubChem CID4658357
Molecular FormulaC13H15N3S
Molecular Weight245.35 g/mol
Exact Mass245.10
IUPAC Name1-(2,3-dihydroinden-1-ylideneamino)-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NN=C1CCc2ccccc21
InChIInChI=1S/C13H15N3S/c1-2-9-14-13(17)16-15-12-8-7-10-5-3-4-6-11(10)12/h2-6H,1,7-9H2,(H2,14,16,17)
InChIKeyJTGPPICOYPXMBO-UHFFFAOYSA-N
XLogP1.99
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydroinden-1-ylideneamino)-3-prop-2-enylthiourea?
The IUPAC name of 1-(2,3-dihydroinden-1-ylideneamino)-3-prop-2-enylthiourea (CID 4658357) is 1-(2,3-dihydroinden-1-ylideneamino)-3-prop-2-enylthiourea.
What is the SMILES notation for 1-(2,3-dihydroinden-1-ylideneamino)-3-prop-2-enylthiourea?
The canonical SMILES for 1-(2,3-dihydroinden-1-ylideneamino)-3-prop-2-enylthiourea is C=CCNC(=S)NN=C1CCc2ccccc21.
What is the InChIKey of 1-(2,3-dihydroinden-1-ylideneamino)-3-prop-2-enylthiourea?
The InChIKey is JTGPPICOYPXMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3S/c1-2-9-14-13(17)16-15-12-8-7-10-5-3-4-6-11(10)12/h2-6H,1,7-9H2,(H2,14,16,17).
What are the key properties of 1-(2,3-dihydroinden-1-ylideneamino)-3-prop-2-enylthiourea?
1-(2,3-dihydroinden-1-ylideneamino)-3-prop-2-enylthiourea has a molecular weight of 245.35 g/mol, XLogP of 1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydroinden-1-ylideneamino)-3-prop-2-enylthiourea is sourced from PubChem (CID 4658357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).