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

C28H31N3O2S — CID 46372710

IUPAC1-[(Z)-[2,2-dimethyl-6-[(2-methylphenyl)methoxy]-3H-chromen-4-ylidene]amino]-3-(2-ethylphenyl)thiourea
SMILESCCc1ccccc1NC(=S)N/N=C1/CC(C)(C)Oc2ccc(OCc3ccccc3C)cc21
InChIInChI=1S/C28H31N3O2S/c1-5-20-11-8-9-13-24(20)29-27(34)31-30-25-17-28(3,4)33-26-15-14-22(16-23(25)26)32-18-21-12-7-6-10-19(21)2/h6-16H,5,17-18H2,1-4H3,(H2,29,31,34)/b30-25-
InChIKeyPLWFHTKJRKVVRP-JVCXMKTPSA-N
MW473.64 g/mol
LogP6.39
Rot. Bonds6

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

1-[(Z)-[2,2-dimethyl-6-[(2-methylphenyl)methoxy]-3H-chromen-4-ylidene]amino]-3-(2-ethylphenyl)thiourea (PubChem CID 46372710) has the molecular formula C28H31N3O2S and a molecular weight of 473.64 g/mol. Its IUPAC name is 1-[(Z)-[2,2-dimethyl-6-[(2-methylphenyl)methoxy]-3H-chromen-4-ylidene]amino]-3-(2-ethylphenyl)thiourea.

Molecular Properties

Compound Name1-[(Z)-[2,2-dimethyl-6-[(2-methylphenyl)methoxy]-3H-chromen-4-ylidene]amino]-3-(2-ethylphenyl)thiourea
PubChem CID46372710
Molecular FormulaC28H31N3O2S
Molecular Weight473.64 g/mol
Exact Mass473.21
IUPAC Name1-[(Z)-[2,2-dimethyl-6-[(2-methylphenyl)methoxy]-3H-chromen-4-ylidene]amino]-3-(2-ethylphenyl)thiourea
SMILESCCc1ccccc1NC(=S)N/N=C1/CC(C)(C)Oc2ccc(OCc3ccccc3C)cc21
InChIInChI=1S/C28H31N3O2S/c1-5-20-11-8-9-13-24(20)29-27(34)31-30-25-17-28(3,4)33-26-15-14-22(16-23(25)26)32-18-21-12-7-6-10-19(21)2/h6-16H,5,17-18H2,1-4H3,(H2,29,31,34)/b30-25-
InChIKeyPLWFHTKJRKVVRP-JVCXMKTPSA-N
XLogP6.39
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.64
LogP ≤ 56.39
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-[(Z)-[2,2-dimethyl-6-[(2-methylphenyl)methoxy]-3H-chromen-4-ylidene]amino]-3-(2-ethylphenyl)thiourea?
The IUPAC name of 1-[(Z)-[2,2-dimethyl-6-[(2-methylphenyl)methoxy]-3H-chromen-4-ylidene]amino]-3-(2-ethylphenyl)thiourea (CID 46372710) is 1-[(Z)-[2,2-dimethyl-6-[(2-methylphenyl)methoxy]-3H-chromen-4-ylidene]amino]-3-(2-ethylphenyl)thiourea.
What is the SMILES notation for 1-[(Z)-[2,2-dimethyl-6-[(2-methylphenyl)methoxy]-3H-chromen-4-ylidene]amino]-3-(2-ethylphenyl)thiourea?
The canonical SMILES for 1-[(Z)-[2,2-dimethyl-6-[(2-methylphenyl)methoxy]-3H-chromen-4-ylidene]amino]-3-(2-ethylphenyl)thiourea is CCc1ccccc1NC(=S)N/N=C1/CC(C)(C)Oc2ccc(OCc3ccccc3C)cc21.
What is the InChIKey of 1-[(Z)-[2,2-dimethyl-6-[(2-methylphenyl)methoxy]-3H-chromen-4-ylidene]amino]-3-(2-ethylphenyl)thiourea?
The InChIKey is PLWFHTKJRKVVRP-JVCXMKTPSA-N. The full InChI is InChI=1S/C28H31N3O2S/c1-5-20-11-8-9-13-24(20)29-27(34)31-30-25-17-28(3,4)33-26-15-14-22(16-23(25)26)32-18-21-12-7-6-10-19(21)2/h6-16H,5,17-18H2,1-4H3,(H2,29,31,34)/b30-25-.
What are the key properties of 1-[(Z)-[2,2-dimethyl-6-[(2-methylphenyl)methoxy]-3H-chromen-4-ylidene]amino]-3-(2-ethylphenyl)thiourea?
1-[(Z)-[2,2-dimethyl-6-[(2-methylphenyl)methoxy]-3H-chromen-4-ylidene]amino]-3-(2-ethylphenyl)thiourea has a molecular weight of 473.64 g/mol, XLogP of 6.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-[2,2-dimethyl-6-[(2-methylphenyl)methoxy]-3H-chromen-4-ylidene]amino]-3-(2-ethylphenyl)thiourea is sourced from PubChem (CID 46372710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).