1-[1-(2-oxochromen-3-yl)ethylideneamino]-3-prop-2-enylthiourea

C15H15N3O2S — CID 78618345

IUPAC1-[1-(2-oxochromen-3-yl)ethylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NN=C(C)c1cc2ccccc2oc1=O
InChIInChI=1S/C15H15N3O2S/c1-3-8-16-15(21)18-17-10(2)12-9-11-6-4-5-7-13(11)20-14(12)19/h3-7,9H,1,8H2,2H3,(H2,16,18,21)
InChIKeyAKWPLKIMYKUVAB-UHFFFAOYSA-N
MW301.37 g/mol
LogP2.17
Rot. Bonds4

About 1-[1-(2-oxochromen-3-yl)ethylideneamino]-3-prop-2-enylthiourea

1-[1-(2-oxochromen-3-yl)ethylideneamino]-3-prop-2-enylthiourea (PubChem CID 78618345) has the molecular formula C15H15N3O2S and a molecular weight of 301.37 g/mol. Its IUPAC name is 1-[1-(2-oxochromen-3-yl)ethylideneamino]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[1-(2-oxochromen-3-yl)ethylideneamino]-3-prop-2-enylthiourea
PubChem CID78618345
Molecular FormulaC15H15N3O2S
Molecular Weight301.37 g/mol
Exact Mass301.09
IUPAC Name1-[1-(2-oxochromen-3-yl)ethylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NN=C(C)c1cc2ccccc2oc1=O
InChIInChI=1S/C15H15N3O2S/c1-3-8-16-15(21)18-17-10(2)12-9-11-6-4-5-7-13(11)20-14(12)19/h3-7,9H,1,8H2,2H3,(H2,16,18,21)
InChIKeyAKWPLKIMYKUVAB-UHFFFAOYSA-N
XLogP2.17
TPSA66.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', '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'}

Analyze 1-[1-(2-oxochromen-3-yl)ethylideneamino]-3-prop-2-enylthiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-bromophenyl)-3-[(E)-1-(2-oxochromen-3-yl)ethylideneamino]thiourea
CID 171905530
ethyl N-[(Z)-1-(2-oxochromen-3-yl)ethylideneamino]carbamate
CID 8972749
N-(4-methylphenyl)-N'-[(Z)-1-(2-oxochromen-3-yl)ethylideneamino]propanediamide
CID 5387144
3-[C-methyl-N-[2-[1-(2-oxochromen-3-yl)ethylideneamino]ethyl]carbonimidoyl]chromen-2-one
CID 50741694
methyl N-[(E)-1-(3-oxobenzo[f]chromen-2-yl)ethylideneamino]carbamodithioate
CID 11473345
3-methyl-N-[(Z)-1-(2-oxochromen-3-yl)ethylideneamino]-1-benzofuran-2-carboxamide
CID 9464399
1-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-3-prop-2-enylthiourea
CID 135731090
3-[(E)-N-(3-chloroanilino)-C-methylcarbonimidoyl]chromen-2-one
CID 139225160
1-prop-2-enyl-3-(1-thiophen-2-ylethylideneamino)thiourea
CID 2792561
3-(prop-2-enylamino)chromen-2-one
CID 87617831
2-(4-chloro-3-methylphenoxy)-N-[(Z)-1-(2-oxochromen-3-yl)ethylideneamino]acetamide
CID 9316740
3-[N-[(2S)-1-aminopropan-2-yl]-C-methylcarbonimidoyl]chromen-2-one
CID 95242333

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-oxochromen-3-yl)ethylideneamino]-3-prop-2-enylthiourea?
The IUPAC name of 1-[1-(2-oxochromen-3-yl)ethylideneamino]-3-prop-2-enylthiourea (CID 78618345) is 1-[1-(2-oxochromen-3-yl)ethylideneamino]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[1-(2-oxochromen-3-yl)ethylideneamino]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[1-(2-oxochromen-3-yl)ethylideneamino]-3-prop-2-enylthiourea is C=CCNC(=S)NN=C(C)c1cc2ccccc2oc1=O.
What is the InChIKey of 1-[1-(2-oxochromen-3-yl)ethylideneamino]-3-prop-2-enylthiourea?
The InChIKey is AKWPLKIMYKUVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S/c1-3-8-16-15(21)18-17-10(2)12-9-11-6-4-5-7-13(11)20-14(12)19/h3-7,9H,1,8H2,2H3,(H2,16,18,21).
What are the key properties of 1-[1-(2-oxochromen-3-yl)ethylideneamino]-3-prop-2-enylthiourea?
1-[1-(2-oxochromen-3-yl)ethylideneamino]-3-prop-2-enylthiourea has a molecular weight of 301.37 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-oxochromen-3-yl)ethylideneamino]-3-prop-2-enylthiourea is sourced from PubChem (CID 78618345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).