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

C19H20FN3O2S — CID 46372057

IUPAC1-(2-fluorophenyl)-3-[(E)-(6-methoxy-2,2-dimethyl-3H-chromen-4-ylidene)amino]thiourea
SMILESCOc1ccc2c(c1)/C(=N/NC(=S)Nc1ccccc1F)CC(C)(C)O2
InChIInChI=1S/C19H20FN3O2S/c1-19(2)11-16(13-10-12(24-3)8-9-17(13)25-19)22-23-18(26)21-15-7-5-4-6-14(15)20/h4-10H,11H2,1-3H3,(H2,21,23,26)/b22-16+
InChIKeyGZPWIUKUQOCKLE-CJLVFECKSA-N
MW373.45 g/mol
LogP4.09
Rot. Bonds3

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

1-(2-fluorophenyl)-3-[(E)-(6-methoxy-2,2-dimethyl-3H-chromen-4-ylidene)amino]thiourea (PubChem CID 46372057) has the molecular formula C19H20FN3O2S and a molecular weight of 373.45 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-[(E)-(6-methoxy-2,2-dimethyl-3H-chromen-4-ylidene)amino]thiourea.

Molecular Properties

Compound Name1-(2-fluorophenyl)-3-[(E)-(6-methoxy-2,2-dimethyl-3H-chromen-4-ylidene)amino]thiourea
PubChem CID46372057
Molecular FormulaC19H20FN3O2S
Molecular Weight373.45 g/mol
Exact Mass373.13
IUPAC Name1-(2-fluorophenyl)-3-[(E)-(6-methoxy-2,2-dimethyl-3H-chromen-4-ylidene)amino]thiourea
SMILESCOc1ccc2c(c1)/C(=N/NC(=S)Nc1ccccc1F)CC(C)(C)O2
InChIInChI=1S/C19H20FN3O2S/c1-19(2)11-16(13-10-12(24-3)8-9-17(13)25-19)22-23-18(26)21-15-7-5-4-6-14(15)20/h4-10H,11H2,1-3H3,(H2,21,23,26)/b22-16+
InChIKeyGZPWIUKUQOCKLE-CJLVFECKSA-N
XLogP4.09
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 54.09
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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Related Compounds

1-[(E)-(6-methoxy-2,2-dimethyl-3H-chromen-4-ylidene)amino]-3-(2-methylphenyl)thiourea
CID 46372058
1-[(Z)-[2,2-dimethyl-6-[(2-methylphenyl)methoxy]-3H-chromen-4-ylidene]amino]-3-(2-ethylphenyl)thiourea
CID 46372710
(NE)-N-(6-methoxy-2,2-dimethyl-3H-chromen-4-ylidene)hydroxylamine
CID 52985857
1-(2,3-dihydrochromen-4-ylideneamino)-3-(2-fluorophenyl)thiourea
CID 8978703
1-(2-fluorophenyl)-3-[(Z)-(3-methoxyphenyl)methylideneamino]thiourea
CID 7933641
1-(4-bromo-2-fluorophenyl)-3-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)thiourea
CID 133216010
1-(2-fluorophenyl)-3-[(4-methoxyphenyl)carbamothioylamino]thiourea
CID 8618338
1-(2-fluorophenyl)-3-[(6-methoxynaphthalen-2-yl)methyl]thiourea
CID 166435741
1-(2-fluorophenyl)-3-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100719503
1-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-phenylthiourea
CID 99997514
1-(2,5-dimethylphenyl)-3-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)thiourea
CID 133216045
ethyl 2-[(4Z)-4-[(3-methylphenyl)carbamothioylhydrazinylidene]spiro[3H-chromene-2,1'-cyclohexane]-6-yl]oxyacetate
CID 92695929

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-3-[(E)-(6-methoxy-2,2-dimethyl-3H-chromen-4-ylidene)amino]thiourea?
The IUPAC name of 1-(2-fluorophenyl)-3-[(E)-(6-methoxy-2,2-dimethyl-3H-chromen-4-ylidene)amino]thiourea (CID 46372057) is 1-(2-fluorophenyl)-3-[(E)-(6-methoxy-2,2-dimethyl-3H-chromen-4-ylidene)amino]thiourea.
What is the SMILES notation for 1-(2-fluorophenyl)-3-[(E)-(6-methoxy-2,2-dimethyl-3H-chromen-4-ylidene)amino]thiourea?
The canonical SMILES for 1-(2-fluorophenyl)-3-[(E)-(6-methoxy-2,2-dimethyl-3H-chromen-4-ylidene)amino]thiourea is COc1ccc2c(c1)/C(=N/NC(=S)Nc1ccccc1F)CC(C)(C)O2.
What is the InChIKey of 1-(2-fluorophenyl)-3-[(E)-(6-methoxy-2,2-dimethyl-3H-chromen-4-ylidene)amino]thiourea?
The InChIKey is GZPWIUKUQOCKLE-CJLVFECKSA-N. The full InChI is InChI=1S/C19H20FN3O2S/c1-19(2)11-16(13-10-12(24-3)8-9-17(13)25-19)22-23-18(26)21-15-7-5-4-6-14(15)20/h4-10H,11H2,1-3H3,(H2,21,23,26)/b22-16+.
What are the key properties of 1-(2-fluorophenyl)-3-[(E)-(6-methoxy-2,2-dimethyl-3H-chromen-4-ylidene)amino]thiourea?
1-(2-fluorophenyl)-3-[(E)-(6-methoxy-2,2-dimethyl-3H-chromen-4-ylidene)amino]thiourea has a molecular weight of 373.45 g/mol, XLogP of 4.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-3-[(E)-(6-methoxy-2,2-dimethyl-3H-chromen-4-ylidene)amino]thiourea is sourced from PubChem (CID 46372057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).