1-[(2-ethoxybenzoyl)amino]-3-prop-2-enylthiourea

C13H17N3O2S — CID 2219908

IUPAC1-[(2-ethoxybenzoyl)amino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NNC(=O)c1ccccc1OCC
InChIInChI=1S/C13H17N3O2S/c1-3-9-14-13(19)16-15-12(17)10-7-5-6-8-11(10)18-4-2/h3,5-8H,1,4,9H2,2H3,(H,15,17)(H2,14,16,19)
InChIKeyGAHBXLANEIBKCR-UHFFFAOYSA-N
MW279.37 g/mol
LogP1.38
Rot. Bonds5

About 1-[(2-ethoxybenzoyl)amino]-3-prop-2-enylthiourea

1-[(2-ethoxybenzoyl)amino]-3-prop-2-enylthiourea (PubChem CID 2219908) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is 1-[(2-ethoxybenzoyl)amino]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[(2-ethoxybenzoyl)amino]-3-prop-2-enylthiourea
PubChem CID2219908
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Name1-[(2-ethoxybenzoyl)amino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NNC(=O)c1ccccc1OCC
InChIInChI=1S/C13H17N3O2S/c1-3-9-14-13(19)16-15-12(17)10-7-5-6-8-11(10)18-4-2/h3,5-8H,1,4,9H2,2H3,(H,15,17)(H2,14,16,19)
InChIKeyGAHBXLANEIBKCR-UHFFFAOYSA-N
XLogP1.38
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-ethoxybenzoyl)amino]-3-prop-2-enylthiourea?
The IUPAC name of 1-[(2-ethoxybenzoyl)amino]-3-prop-2-enylthiourea (CID 2219908) is 1-[(2-ethoxybenzoyl)amino]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[(2-ethoxybenzoyl)amino]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[(2-ethoxybenzoyl)amino]-3-prop-2-enylthiourea is C=CCNC(=S)NNC(=O)c1ccccc1OCC.
What is the InChIKey of 1-[(2-ethoxybenzoyl)amino]-3-prop-2-enylthiourea?
The InChIKey is GAHBXLANEIBKCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-3-9-14-13(19)16-15-12(17)10-7-5-6-8-11(10)18-4-2/h3,5-8H,1,4,9H2,2H3,(H,15,17)(H2,14,16,19).
What are the key properties of 1-[(2-ethoxybenzoyl)amino]-3-prop-2-enylthiourea?
1-[(2-ethoxybenzoyl)amino]-3-prop-2-enylthiourea has a molecular weight of 279.37 g/mol, XLogP of 1.38, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethoxybenzoyl)amino]-3-prop-2-enylthiourea is sourced from PubChem (CID 2219908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).