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

C20H24N2O2S — CID 133154497

IUPAC1-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(3-ethoxyphenyl)thiourea
SMILESCCOc1cccc(NC(=S)NC2CC(C)(C)Oc3ccccc32)c1
InChIInChI=1S/C20H24N2O2S/c1-4-23-15-9-7-8-14(12-15)21-19(25)22-17-13-20(2,3)24-18-11-6-5-10-16(17)18/h5-12,17H,4,13H2,1-3H3,(H2,21,22,25)
InChIKeyVETOXQNVXOXETK-UHFFFAOYSA-N
MW356.49 g/mol
LogP4.67
Rot. Bonds4

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

1-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(3-ethoxyphenyl)thiourea (PubChem CID 133154497) has the molecular formula C20H24N2O2S and a molecular weight of 356.49 g/mol. Its IUPAC name is 1-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(3-ethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(3-ethoxyphenyl)thiourea
PubChem CID133154497
Molecular FormulaC20H24N2O2S
Molecular Weight356.49 g/mol
Exact Mass356.16
IUPAC Name1-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(3-ethoxyphenyl)thiourea
SMILESCCOc1cccc(NC(=S)NC2CC(C)(C)Oc3ccccc32)c1
InChIInChI=1S/C20H24N2O2S/c1-4-23-15-9-7-8-14(12-15)21-19(25)22-17-13-20(2,3)24-18-11-6-5-10-16(17)18/h5-12,17H,4,13H2,1-3H3,(H2,21,22,25)
InChIKeyVETOXQNVXOXETK-UHFFFAOYSA-N
XLogP4.67
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 54.67
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-(3-ethoxyphenyl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea
CID 133155141
1-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-methoxyphenyl)thiourea
CID 100684096
1-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-methylphenyl)thiourea
CID 100683778
1-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100723168
1-(3-methoxyphenyl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea
CID 133155109
1-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(3-methoxyphenyl)urea
CID 133204294
1-(1,3-benzodioxol-5-yl)-3-(2,2-dimethyl-3,4-dihydrochromen-4-yl)thiourea
CID 133154476
1-(3-propan-2-yloxyphenyl)-3-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)thiourea
CID 133215952
1-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-phenylthiourea
CID 99997514
1-(3-methylphenyl)-3-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100719206
ethyl 3-[[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamothioylamino]benzoate
CID 100722902
1-(3-bromophenyl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea
CID 133155107

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(3-ethoxyphenyl)thiourea?
The IUPAC name of 1-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(3-ethoxyphenyl)thiourea (CID 133154497) is 1-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(3-ethoxyphenyl)thiourea.
What is the SMILES notation for 1-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(3-ethoxyphenyl)thiourea?
The canonical SMILES for 1-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(3-ethoxyphenyl)thiourea is CCOc1cccc(NC(=S)NC2CC(C)(C)Oc3ccccc32)c1.
What is the InChIKey of 1-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(3-ethoxyphenyl)thiourea?
The InChIKey is VETOXQNVXOXETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2S/c1-4-23-15-9-7-8-14(12-15)21-19(25)22-17-13-20(2,3)24-18-11-6-5-10-16(17)18/h5-12,17H,4,13H2,1-3H3,(H2,21,22,25).
What are the key properties of 1-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(3-ethoxyphenyl)thiourea?
1-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(3-ethoxyphenyl)thiourea has a molecular weight of 356.49 g/mol, XLogP of 4.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(3-ethoxyphenyl)thiourea is sourced from PubChem (CID 133154497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).