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

C21H26N2OS — CID 133155102

IUPAC1-(3,4-dimethylphenyl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea
SMILESCc1ccc2c(c1)C(NC(=S)Nc1ccc(C)c(C)c1)CC(C)(C)O2
InChIInChI=1S/C21H26N2OS/c1-13-6-9-19-17(10-13)18(12-21(4,5)24-19)23-20(25)22-16-8-7-14(2)15(3)11-16/h6-11,18H,12H2,1-5H3,(H2,22,23,25)
InChIKeyVEMSZOWBEWJBQW-UHFFFAOYSA-N
MW354.52 g/mol
LogP5.20
Rot. Bonds2

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

1-(3,4-dimethylphenyl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea (PubChem CID 133155102) has the molecular formula C21H26N2OS and a molecular weight of 354.52 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea
PubChem CID133155102
Molecular FormulaC21H26N2OS
Molecular Weight354.52 g/mol
Exact Mass354.18
IUPAC Name1-(3,4-dimethylphenyl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea
SMILESCc1ccc2c(c1)C(NC(=S)Nc1ccc(C)c(C)c1)CC(C)(C)O2
InChIInChI=1S/C21H26N2OS/c1-13-6-9-19-17(10-13)18(12-21(4,5)24-19)23-20(25)22-16-8-7-14(2)15(3)11-16/h6-11,18H,12H2,1-5H3,(H2,22,23,25)
InChIKeyVEMSZOWBEWJBQW-UHFFFAOYSA-N
XLogP5.20
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.52
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dimethylphenyl)-3-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100720623
1-pyridin-4-yl-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea
CID 133215895
1-(2,4-dimethylphenyl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea
CID 133155099
1-(3-bromophenyl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea
CID 133155107
1-(3-methoxyphenyl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea
CID 133155109
1-(6-methoxy-3-pyridinyl)-3-[(4S)-2,2,6-trimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100719154
1-(3-methylphenyl)-3-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100719206
1-(2,6-difluorophenyl)-3-[(4R)-2,2,6-trimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100718506
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-methylphenyl)thiourea
CID 100683778
1-(3-methyl-2-pyridinyl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea
CID 133215890
1-(4-chlorophenyl)-3-[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100719343

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea?
The IUPAC name of 1-(3,4-dimethylphenyl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea (CID 133155102) is 1-(3,4-dimethylphenyl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea?
The canonical SMILES for 1-(3,4-dimethylphenyl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea is Cc1ccc2c(c1)C(NC(=S)Nc1ccc(C)c(C)c1)CC(C)(C)O2.
What is the InChIKey of 1-(3,4-dimethylphenyl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea?
The InChIKey is VEMSZOWBEWJBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2OS/c1-13-6-9-19-17(10-13)18(12-21(4,5)24-19)23-20(25)22-16-8-7-14(2)15(3)11-16/h6-11,18H,12H2,1-5H3,(H2,22,23,25).
What are the key properties of 1-(3,4-dimethylphenyl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea?
1-(3,4-dimethylphenyl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea has a molecular weight of 354.52 g/mol, XLogP of 5.20, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea is sourced from PubChem (CID 133155102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).