1-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]-3-propylthiourea

C19H21N3O3S — CID 135873979

IUPAC1-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]-3-propylthiourea
SMILESCCCNC(=S)N/N=C1\CC(c2ccc(O)cc2)Oc2cc(O)ccc21
InChIInChI=1S/C19H21N3O3S/c1-2-9-20-19(26)22-21-16-11-17(12-3-5-13(23)6-4-12)25-18-10-14(24)7-8-15(16)18/h3-8,10,17,23-24H,2,9,11H2,1H3,(H2,20,22,26)/b21-16+
InChIKeyNAQHWVCJMZRMIU-LTGZKZEYSA-N
MW371.46 g/mol
LogP3.20
Rot. Bonds4

About 1-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]-3-propylthiourea

1-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]-3-propylthiourea (PubChem CID 135873979) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is 1-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]-3-propylthiourea.

Molecular Properties

Compound Name1-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]-3-propylthiourea
PubChem CID135873979
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name1-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]-3-propylthiourea
SMILESCCCNC(=S)N/N=C1\CC(c2ccc(O)cc2)Oc2cc(O)ccc21
InChIInChI=1S/C19H21N3O3S/c1-2-9-20-19(26)22-21-16-11-17(12-3-5-13(23)6-4-12)25-18-10-14(24)7-8-15(16)18/h3-8,10,17,23-24H,2,9,11H2,1H3,(H2,20,22,26)/b21-16+
InChIKeyNAQHWVCJMZRMIU-LTGZKZEYSA-N
XLogP3.20
TPSA86.11 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]-3-propylthiourea?
The IUPAC name of 1-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]-3-propylthiourea (CID 135873979) is 1-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]-3-propylthiourea.
What is the SMILES notation for 1-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]-3-propylthiourea?
The canonical SMILES for 1-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]-3-propylthiourea is CCCNC(=S)N/N=C1\CC(c2ccc(O)cc2)Oc2cc(O)ccc21.
What is the InChIKey of 1-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]-3-propylthiourea?
The InChIKey is NAQHWVCJMZRMIU-LTGZKZEYSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-2-9-20-19(26)22-21-16-11-17(12-3-5-13(23)6-4-12)25-18-10-14(24)7-8-15(16)18/h3-8,10,17,23-24H,2,9,11H2,1H3,(H2,20,22,26)/b21-16+.
What are the key properties of 1-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]-3-propylthiourea?
1-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]-3-propylthiourea has a molecular weight of 371.46 g/mol, XLogP of 3.20, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]-3-propylthiourea is sourced from PubChem (CID 135873979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).