1-[(E)-(6-hydroxy-2,2-dimethyl-3H-chromen-4-ylidene)amino]-3-(3-methoxyphenyl)thiourea

C19H21N3O3S — CID 21157488

IUPAC1-[(E)-(6-hydroxy-2,2-dimethyl-3H-chromen-4-ylidene)amino]-3-(3-methoxyphenyl)thiourea
SMILESCOc1cccc(NC(=S)N/N=C2\CC(C)(C)Oc3ccc(O)cc32)c1
InChIInChI=1S/C19H21N3O3S/c1-19(2)11-16(15-10-13(23)7-8-17(15)25-19)21-22-18(26)20-12-5-4-6-14(9-12)24-3/h4-10,23H,11H2,1-3H3,(H2,20,22,26)/b21-16+
InChIKeyZNIKCXKYWGYYMM-LTGZKZEYSA-N
MW371.46 g/mol
LogP3.65
Rot. Bonds3

About 1-[(E)-(6-hydroxy-2,2-dimethyl-3H-chromen-4-ylidene)amino]-3-(3-methoxyphenyl)thiourea

1-[(E)-(6-hydroxy-2,2-dimethyl-3H-chromen-4-ylidene)amino]-3-(3-methoxyphenyl)thiourea (PubChem CID 21157488) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is 1-[(E)-(6-hydroxy-2,2-dimethyl-3H-chromen-4-ylidene)amino]-3-(3-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(E)-(6-hydroxy-2,2-dimethyl-3H-chromen-4-ylidene)amino]-3-(3-methoxyphenyl)thiourea
PubChem CID21157488
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name1-[(E)-(6-hydroxy-2,2-dimethyl-3H-chromen-4-ylidene)amino]-3-(3-methoxyphenyl)thiourea
SMILESCOc1cccc(NC(=S)N/N=C2\CC(C)(C)Oc3ccc(O)cc32)c1
InChIInChI=1S/C19H21N3O3S/c1-19(2)11-16(15-10-13(23)7-8-17(15)25-19)21-22-18(26)20-12-5-4-6-14(9-12)24-3/h4-10,23H,11H2,1-3H3,(H2,20,22,26)/b21-16+
InChIKeyZNIKCXKYWGYYMM-LTGZKZEYSA-N
XLogP3.65
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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)-(6-hydroxy-2,2-dimethyl-3H-chromen-4-ylidene)amino]-3-(3-methoxyphenyl)thiourea?
The IUPAC name of 1-[(E)-(6-hydroxy-2,2-dimethyl-3H-chromen-4-ylidene)amino]-3-(3-methoxyphenyl)thiourea (CID 21157488) is 1-[(E)-(6-hydroxy-2,2-dimethyl-3H-chromen-4-ylidene)amino]-3-(3-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[(E)-(6-hydroxy-2,2-dimethyl-3H-chromen-4-ylidene)amino]-3-(3-methoxyphenyl)thiourea?
The canonical SMILES for 1-[(E)-(6-hydroxy-2,2-dimethyl-3H-chromen-4-ylidene)amino]-3-(3-methoxyphenyl)thiourea is COc1cccc(NC(=S)N/N=C2\CC(C)(C)Oc3ccc(O)cc32)c1.
What is the InChIKey of 1-[(E)-(6-hydroxy-2,2-dimethyl-3H-chromen-4-ylidene)amino]-3-(3-methoxyphenyl)thiourea?
The InChIKey is ZNIKCXKYWGYYMM-LTGZKZEYSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-19(2)11-16(15-10-13(23)7-8-17(15)25-19)21-22-18(26)20-12-5-4-6-14(9-12)24-3/h4-10,23H,11H2,1-3H3,(H2,20,22,26)/b21-16+.
What are the key properties of 1-[(E)-(6-hydroxy-2,2-dimethyl-3H-chromen-4-ylidene)amino]-3-(3-methoxyphenyl)thiourea?
1-[(E)-(6-hydroxy-2,2-dimethyl-3H-chromen-4-ylidene)amino]-3-(3-methoxyphenyl)thiourea has a molecular weight of 371.46 g/mol, XLogP of 3.65, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(6-hydroxy-2,2-dimethyl-3H-chromen-4-ylidene)amino]-3-(3-methoxyphenyl)thiourea is sourced from PubChem (CID 21157488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).