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

C20H23N3O2S — CID 46372058

IUPAC1-[(E)-(6-methoxy-2,2-dimethyl-3H-chromen-4-ylidene)amino]-3-(2-methylphenyl)thiourea
SMILESCOc1ccc2c(c1)/C(=N/NC(=S)Nc1ccccc1C)CC(C)(C)O2
InChIInChI=1S/C20H23N3O2S/c1-13-7-5-6-8-16(13)21-19(26)23-22-17-12-20(2,3)25-18-10-9-14(24-4)11-15(17)18/h5-11H,12H2,1-4H3,(H2,21,23,26)/b22-17+
InChIKeyWQVNZYINQCTSHZ-OQKWZONESA-N
MW369.49 g/mol
LogP4.26
Rot. Bonds3

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

1-[(E)-(6-methoxy-2,2-dimethyl-3H-chromen-4-ylidene)amino]-3-(2-methylphenyl)thiourea (PubChem CID 46372058) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is 1-[(E)-(6-methoxy-2,2-dimethyl-3H-chromen-4-ylidene)amino]-3-(2-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[(E)-(6-methoxy-2,2-dimethyl-3H-chromen-4-ylidene)amino]-3-(2-methylphenyl)thiourea
PubChem CID46372058
Molecular FormulaC20H23N3O2S
Molecular Weight369.49 g/mol
Exact Mass369.15
IUPAC Name1-[(E)-(6-methoxy-2,2-dimethyl-3H-chromen-4-ylidene)amino]-3-(2-methylphenyl)thiourea
SMILESCOc1ccc2c(c1)/C(=N/NC(=S)Nc1ccccc1C)CC(C)(C)O2
InChIInChI=1S/C20H23N3O2S/c1-13-7-5-6-8-16(13)21-19(26)23-22-17-12-20(2,3)25-18-10-9-14(24-4)11-15(17)18/h5-11H,12H2,1-4H3,(H2,21,23,26)/b22-17+
InChIKeyWQVNZYINQCTSHZ-OQKWZONESA-N
XLogP4.26
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-methoxy-2,2-dimethyl-3H-chromen-4-ylidene)amino]-3-(2-methylphenyl)thiourea?
The IUPAC name of 1-[(E)-(6-methoxy-2,2-dimethyl-3H-chromen-4-ylidene)amino]-3-(2-methylphenyl)thiourea (CID 46372058) is 1-[(E)-(6-methoxy-2,2-dimethyl-3H-chromen-4-ylidene)amino]-3-(2-methylphenyl)thiourea.
What is the SMILES notation for 1-[(E)-(6-methoxy-2,2-dimethyl-3H-chromen-4-ylidene)amino]-3-(2-methylphenyl)thiourea?
The canonical SMILES for 1-[(E)-(6-methoxy-2,2-dimethyl-3H-chromen-4-ylidene)amino]-3-(2-methylphenyl)thiourea is COc1ccc2c(c1)/C(=N/NC(=S)Nc1ccccc1C)CC(C)(C)O2.
What is the InChIKey of 1-[(E)-(6-methoxy-2,2-dimethyl-3H-chromen-4-ylidene)amino]-3-(2-methylphenyl)thiourea?
The InChIKey is WQVNZYINQCTSHZ-OQKWZONESA-N. The full InChI is InChI=1S/C20H23N3O2S/c1-13-7-5-6-8-16(13)21-19(26)23-22-17-12-20(2,3)25-18-10-9-14(24-4)11-15(17)18/h5-11H,12H2,1-4H3,(H2,21,23,26)/b22-17+.
What are the key properties of 1-[(E)-(6-methoxy-2,2-dimethyl-3H-chromen-4-ylidene)amino]-3-(2-methylphenyl)thiourea?
1-[(E)-(6-methoxy-2,2-dimethyl-3H-chromen-4-ylidene)amino]-3-(2-methylphenyl)thiourea has a molecular weight of 369.49 g/mol, XLogP of 4.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(6-methoxy-2,2-dimethyl-3H-chromen-4-ylidene)amino]-3-(2-methylphenyl)thiourea is sourced from PubChem (CID 46372058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).