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

C19H21N3O3S — CID 135873986

IUPAC1-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)N/N=C1\CC(c2ccc(O)cc2)Oc2cc(O)ccc21
InChIInChI=1S/C19H21N3O3S/c1-11(2)20-19(26)22-21-16-10-17(12-3-5-13(23)6-4-12)25-18-9-14(24)7-8-15(16)18/h3-9,11,17,23-24H,10H2,1-2H3,(H2,20,22,26)/b21-16+
InChIKeySIMQLWVWLIWXRP-LTGZKZEYSA-N
MW371.46 g/mol
LogP3.20
Rot. Bonds3

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

1-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]-3-propan-2-ylthiourea (PubChem CID 135873986) 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-propan-2-ylthiourea.

Molecular Properties

Compound Name1-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]-3-propan-2-ylthiourea
PubChem CID135873986
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-propan-2-ylthiourea
SMILESCC(C)NC(=S)N/N=C1\CC(c2ccc(O)cc2)Oc2cc(O)ccc21
InChIInChI=1S/C19H21N3O3S/c1-11(2)20-19(26)22-21-16-10-17(12-3-5-13(23)6-4-12)25-18-9-14(24)7-8-15(16)18/h3-9,11,17,23-24H,10H2,1-2H3,(H2,20,22,26)/b21-16+
InChIKeySIMQLWVWLIWXRP-LTGZKZEYSA-N
XLogP3.20
TPSA86.11 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
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-propan-2-ylthiourea?
The IUPAC name of 1-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]-3-propan-2-ylthiourea (CID 135873986) is 1-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]-3-propan-2-ylthiourea.
What is the SMILES notation for 1-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]-3-propan-2-ylthiourea?
The canonical SMILES for 1-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]-3-propan-2-ylthiourea is CC(C)NC(=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-propan-2-ylthiourea?
The InChIKey is SIMQLWVWLIWXRP-LTGZKZEYSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-11(2)20-19(26)22-21-16-10-17(12-3-5-13(23)6-4-12)25-18-9-14(24)7-8-15(16)18/h3-9,11,17,23-24H,10H2,1-2H3,(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-propan-2-ylthiourea?
1-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]-3-propan-2-ylthiourea has a molecular weight of 371.46 g/mol, XLogP of 3.20, 3 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-propan-2-ylthiourea is sourced from PubChem (CID 135873986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).