1-(3-ethoxyphenyl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea

C21H26N2O2S — CID 133155141

IUPAC1-(3-ethoxyphenyl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea
SMILESCCOc1cccc(NC(=S)NC2CC(C)(C)Oc3ccc(C)cc32)c1
InChIInChI=1S/C21H26N2O2S/c1-5-24-16-8-6-7-15(12-16)22-20(26)23-18-13-21(3,4)25-19-10-9-14(2)11-17(18)19/h6-12,18H,5,13H2,1-4H3,(H2,22,23,26)
InChIKeyJVUPNDNPUOIXAD-UHFFFAOYSA-N
MW370.52 g/mol
LogP4.98
Rot. Bonds4

About 1-(3-ethoxyphenyl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea

1-(3-ethoxyphenyl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea (PubChem CID 133155141) has the molecular formula C21H26N2O2S and a molecular weight of 370.52 g/mol. Its IUPAC name is 1-(3-ethoxyphenyl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea.

Molecular Properties

Compound Name1-(3-ethoxyphenyl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea
PubChem CID133155141
Molecular FormulaC21H26N2O2S
Molecular Weight370.52 g/mol
Exact Mass370.17
IUPAC Name1-(3-ethoxyphenyl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea
SMILESCCOc1cccc(NC(=S)NC2CC(C)(C)Oc3ccc(C)cc32)c1
InChIInChI=1S/C21H26N2O2S/c1-5-24-16-8-6-7-15(12-16)22-20(26)23-18-13-21(3,4)25-19-10-9-14(2)11-17(18)19/h6-12,18H,5,13H2,1-4H3,(H2,22,23,26)
InChIKeyJVUPNDNPUOIXAD-UHFFFAOYSA-N
XLogP4.98
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 54.98
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-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(3-ethoxyphenyl)thiourea
CID 133154497
1-(3-methoxyphenyl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea
CID 133155109
1-(3-bromophenyl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea
CID 133155107
1-(3-propan-2-yloxyphenyl)-3-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)thiourea
CID 133215952
1-(3-methylphenyl)-3-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100719206
1-pyridin-4-yl-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea
CID 133215895
1-(3,4-dimethylphenyl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea
CID 133155102
1-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-methylphenyl)thiourea
CID 100683778
1-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-methoxyphenyl)thiourea
CID 100684096
1-(6-methoxy-3-pyridinyl)-3-[(4S)-2,2,6-trimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100719154
1-(2,6-difluorophenyl)-3-[(4R)-2,2,6-trimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100718506
1-(4-ethylphenyl)-3-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100719492

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxyphenyl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea?
The IUPAC name of 1-(3-ethoxyphenyl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea (CID 133155141) is 1-(3-ethoxyphenyl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea.
What is the SMILES notation for 1-(3-ethoxyphenyl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea?
The canonical SMILES for 1-(3-ethoxyphenyl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea is CCOc1cccc(NC(=S)NC2CC(C)(C)Oc3ccc(C)cc32)c1.
What is the InChIKey of 1-(3-ethoxyphenyl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea?
The InChIKey is JVUPNDNPUOIXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2S/c1-5-24-16-8-6-7-15(12-16)22-20(26)23-18-13-21(3,4)25-19-10-9-14(2)11-17(18)19/h6-12,18H,5,13H2,1-4H3,(H2,22,23,26).
What are the key properties of 1-(3-ethoxyphenyl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea?
1-(3-ethoxyphenyl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea has a molecular weight of 370.52 g/mol, XLogP of 4.98, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxyphenyl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea is sourced from PubChem (CID 133155141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).