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

C22H27N3O3S — CID 135873989

IUPAC3-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]-1,1-dipropylthiourea
SMILESCCCN(CCC)C(=S)N/N=C1\CC(c2ccc(O)cc2)Oc2cc(O)ccc21
InChIInChI=1S/C22H27N3O3S/c1-3-11-25(12-4-2)22(29)24-23-19-14-20(15-5-7-16(26)8-6-15)28-21-13-17(27)9-10-18(19)21/h5-10,13,20,26-27H,3-4,11-12,14H2,1-2H3,(H,24,29)/b23-19+
InChIKeyDQKHFJSTHXWONH-FCDQGJHFSA-N
MW413.54 g/mol
LogP4.32
Rot. Bonds6

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

3-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]-1,1-dipropylthiourea (PubChem CID 135873989) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is 3-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]-1,1-dipropylthiourea.

Molecular Properties

Compound Name3-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]-1,1-dipropylthiourea
PubChem CID135873989
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC Name3-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]-1,1-dipropylthiourea
SMILESCCCN(CCC)C(=S)N/N=C1\CC(c2ccc(O)cc2)Oc2cc(O)ccc21
InChIInChI=1S/C22H27N3O3S/c1-3-11-25(12-4-2)22(29)24-23-19-14-20(15-5-7-16(26)8-6-15)28-21-13-17(27)9-10-18(19)21/h5-10,13,20,26-27H,3-4,11-12,14H2,1-2H3,(H,24,29)/b23-19+
InChIKeyDQKHFJSTHXWONH-FCDQGJHFSA-N
XLogP4.32
TPSA77.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 54.32
H-Bond Donors ≤ 53
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 3-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]-1,1-dipropylthiourea?
The IUPAC name of 3-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]-1,1-dipropylthiourea (CID 135873989) is 3-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]-1,1-dipropylthiourea.
What is the SMILES notation for 3-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]-1,1-dipropylthiourea?
The canonical SMILES for 3-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]-1,1-dipropylthiourea is CCCN(CCC)C(=S)N/N=C1\CC(c2ccc(O)cc2)Oc2cc(O)ccc21.
What is the InChIKey of 3-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]-1,1-dipropylthiourea?
The InChIKey is DQKHFJSTHXWONH-FCDQGJHFSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-3-11-25(12-4-2)22(29)24-23-19-14-20(15-5-7-16(26)8-6-15)28-21-13-17(27)9-10-18(19)21/h5-10,13,20,26-27H,3-4,11-12,14H2,1-2H3,(H,24,29)/b23-19+.
What are the key properties of 3-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]-1,1-dipropylthiourea?
3-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]-1,1-dipropylthiourea has a molecular weight of 413.54 g/mol, XLogP of 4.32, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]-1,1-dipropylthiourea is sourced from PubChem (CID 135873989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).