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

C19H21BrN2OS — CID 133155107

IUPAC1-(3-bromophenyl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea
SMILESCc1ccc2c(c1)C(NC(=S)Nc1cccc(Br)c1)CC(C)(C)O2
InChIInChI=1S/C19H21BrN2OS/c1-12-7-8-17-15(9-12)16(11-19(2,3)23-17)22-18(24)21-14-6-4-5-13(20)10-14/h4-10,16H,11H2,1-3H3,(H2,21,22,24)
InChIKeyXVXDSZQEYPODOF-UHFFFAOYSA-N
MW405.36 g/mol
LogP5.35
Rot. Bonds2

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

1-(3-bromophenyl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea (PubChem CID 133155107) has the molecular formula C19H21BrN2OS and a molecular weight of 405.36 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea
PubChem CID133155107
Molecular FormulaC19H21BrN2OS
Molecular Weight405.36 g/mol
Exact Mass404.06
IUPAC Name1-(3-bromophenyl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea
SMILESCc1ccc2c(c1)C(NC(=S)Nc1cccc(Br)c1)CC(C)(C)O2
InChIInChI=1S/C19H21BrN2OS/c1-12-7-8-17-15(9-12)16(11-19(2,3)23-17)22-18(24)21-14-6-4-5-13(20)10-14/h4-10,16H,11H2,1-3H3,(H2,21,22,24)
InChIKeyXVXDSZQEYPODOF-UHFFFAOYSA-N
XLogP5.35
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.36
LogP ≤ 55.35
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-methylphenyl)-3-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100719206
1-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-methylphenyl)thiourea
CID 100683778
1-(3-methoxyphenyl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea
CID 133155109
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-(3-ethoxyphenyl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea
CID 133155141
1-(2,6-difluorophenyl)-3-[(4R)-2,2,6-trimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100718506
1-(2,4-dimethylphenyl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea
CID 133155099
1-(4-chlorophenyl)-3-[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100719343
1-(4-fluorophenyl)-3-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)thiourea
CID 133215919
1-(3-chlorophenyl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)urea
CID 132652579
1-(3-propan-2-yloxyphenyl)-3-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)thiourea
CID 133215952

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea?
The IUPAC name of 1-(3-bromophenyl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea (CID 133155107) is 1-(3-bromophenyl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea.
What is the SMILES notation for 1-(3-bromophenyl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea?
The canonical SMILES for 1-(3-bromophenyl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea is Cc1ccc2c(c1)C(NC(=S)Nc1cccc(Br)c1)CC(C)(C)O2.
What is the InChIKey of 1-(3-bromophenyl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea?
The InChIKey is XVXDSZQEYPODOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2OS/c1-12-7-8-17-15(9-12)16(11-19(2,3)23-17)22-18(24)21-14-6-4-5-13(20)10-14/h4-10,16H,11H2,1-3H3,(H2,21,22,24).
What are the key properties of 1-(3-bromophenyl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea?
1-(3-bromophenyl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea has a molecular weight of 405.36 g/mol, XLogP of 5.35, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea is sourced from PubChem (CID 133155107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).