1-(4-bromo-2-fluorophenyl)-3-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)thiourea

C19H20BrFN2O2S — CID 133216010

IUPAC1-(4-bromo-2-fluorophenyl)-3-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)thiourea
SMILESCOc1ccc2c(c1)C(NC(=S)Nc1ccc(Br)cc1F)CC(C)(C)O2
InChIInChI=1S/C19H20BrFN2O2S/c1-19(2)10-16(13-9-12(24-3)5-7-17(13)25-19)23-18(26)22-15-6-4-11(20)8-14(15)21/h4-9,16H,10H2,1-3H3,(H2,22,23,26)
InChIKeyQAKBVBONOUATKC-UHFFFAOYSA-N
MW439.35 g/mol
LogP5.19
Rot. Bonds3

About 1-(4-bromo-2-fluorophenyl)-3-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)thiourea

1-(4-bromo-2-fluorophenyl)-3-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)thiourea (PubChem CID 133216010) has the molecular formula C19H20BrFN2O2S and a molecular weight of 439.35 g/mol. Its IUPAC name is 1-(4-bromo-2-fluorophenyl)-3-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)thiourea.

Molecular Properties

Compound Name1-(4-bromo-2-fluorophenyl)-3-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)thiourea
PubChem CID133216010
Molecular FormulaC19H20BrFN2O2S
Molecular Weight439.35 g/mol
Exact Mass438.04
IUPAC Name1-(4-bromo-2-fluorophenyl)-3-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)thiourea
SMILESCOc1ccc2c(c1)C(NC(=S)Nc1ccc(Br)cc1F)CC(C)(C)O2
InChIInChI=1S/C19H20BrFN2O2S/c1-19(2)10-16(13-9-12(24-3)5-7-17(13)25-19)23-18(26)22-15-6-4-11(20)8-14(15)21/h4-9,16H,10H2,1-3H3,(H2,22,23,26)
InChIKeyQAKBVBONOUATKC-UHFFFAOYSA-N
XLogP5.19
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.35
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromophenyl)-3-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100720746
1-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-phenylthiourea
CID 99997514
1-(3,4-dimethylphenyl)-3-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100720623
1-(3-chloro-4-methylphenyl)-3-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100720997
1-(3-chloro-4-methoxyphenyl)-3-[(4R)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100721045
ethyl 3-[[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamothioylamino]-4-methylbenzoate
CID 100721507
ethyl 3-[(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamothioylamino]-2-methylbenzoate
CID 133216017
1-(3,4-difluorophenyl)-3-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100722760
2-(3-bromophenyl)-N-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]acetamide
CID 100701277
1-(3-methoxyphenyl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea
CID 133155109
1-(2,5-dimethylphenyl)-3-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)thiourea
CID 133216045
1-(2,4-dimethylphenyl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea
CID 133155099

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-fluorophenyl)-3-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)thiourea?
The IUPAC name of 1-(4-bromo-2-fluorophenyl)-3-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)thiourea (CID 133216010) is 1-(4-bromo-2-fluorophenyl)-3-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)thiourea.
What is the SMILES notation for 1-(4-bromo-2-fluorophenyl)-3-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)thiourea?
The canonical SMILES for 1-(4-bromo-2-fluorophenyl)-3-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)thiourea is COc1ccc2c(c1)C(NC(=S)Nc1ccc(Br)cc1F)CC(C)(C)O2.
What is the InChIKey of 1-(4-bromo-2-fluorophenyl)-3-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)thiourea?
The InChIKey is QAKBVBONOUATKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrFN2O2S/c1-19(2)10-16(13-9-12(24-3)5-7-17(13)25-19)23-18(26)22-15-6-4-11(20)8-14(15)21/h4-9,16H,10H2,1-3H3,(H2,22,23,26).
What are the key properties of 1-(4-bromo-2-fluorophenyl)-3-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)thiourea?
1-(4-bromo-2-fluorophenyl)-3-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)thiourea has a molecular weight of 439.35 g/mol, XLogP of 5.19, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-fluorophenyl)-3-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)thiourea is sourced from PubChem (CID 133216010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).