1-(4-bromophenyl)-3-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea

C19H21BrN2O2S — CID 100720746

IUPAC1-(4-bromophenyl)-3-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea
SMILESCOc1ccc2c(c1)[C@@H](NC(=S)Nc1ccc(Br)cc1)CC(C)(C)O2
InChIInChI=1S/C19H21BrN2O2S/c1-19(2)11-16(15-10-14(23-3)8-9-17(15)24-19)22-18(25)21-13-6-4-12(20)5-7-13/h4-10,16H,11H2,1-3H3,(H2,21,22,25)/t16-/m0/s1
InChIKeyBSHIXXYNROCCOV-INIZCTEOSA-N
MW421.36 g/mol
LogP5.05
Rot. Bonds3

About 1-(4-bromophenyl)-3-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea

1-(4-bromophenyl)-3-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea (PubChem CID 100720746) has the molecular formula C19H21BrN2O2S and a molecular weight of 421.36 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea
PubChem CID100720746
Molecular FormulaC19H21BrN2O2S
Molecular Weight421.36 g/mol
Exact Mass420.05
IUPAC Name1-(4-bromophenyl)-3-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea
SMILESCOc1ccc2c(c1)[C@@H](NC(=S)Nc1ccc(Br)cc1)CC(C)(C)O2
InChIInChI=1S/C19H21BrN2O2S/c1-19(2)11-16(15-10-14(23-3)8-9-17(15)24-19)22-18(25)21-13-6-4-12(20)5-7-13/h4-10,16H,11H2,1-3H3,(H2,21,22,25)/t16-/m0/s1
InChIKeyBSHIXXYNROCCOV-INIZCTEOSA-N
XLogP5.05
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.36
LogP ≤ 55.05
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-[(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-(4-bromo-2-fluorophenyl)-3-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)thiourea
CID 133216010
1-(3-chloro-4-methoxyphenyl)-3-[(4R)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100721045
1-(3-chloro-4-methylphenyl)-3-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100720997
1-(3-methoxyphenyl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea
CID 133155109
1-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-methoxyphenyl)thiourea
CID 100684096
1-(6-bromo-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-nitrophenyl)thiourea
CID 11604515
1-(3,4-difluorophenyl)-3-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100722760
1-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-prop-2-enoxyphenyl)thiourea
CID 133216097
1-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(6-methoxy-3-pyridinyl)thiourea
CID 100723441
1-(3-chloro-4-methylphenyl)-3-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100722464

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea?
The IUPAC name of 1-(4-bromophenyl)-3-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea (CID 100720746) is 1-(4-bromophenyl)-3-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea.
What is the SMILES notation for 1-(4-bromophenyl)-3-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea?
The canonical SMILES for 1-(4-bromophenyl)-3-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea is COc1ccc2c(c1)[C@@H](NC(=S)Nc1ccc(Br)cc1)CC(C)(C)O2.
What is the InChIKey of 1-(4-bromophenyl)-3-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea?
The InChIKey is BSHIXXYNROCCOV-INIZCTEOSA-N. The full InChI is InChI=1S/C19H21BrN2O2S/c1-19(2)11-16(15-10-14(23-3)8-9-17(15)24-19)22-18(25)21-13-6-4-12(20)5-7-13/h4-10,16H,11H2,1-3H3,(H2,21,22,25)/t16-/m0/s1.
What are the key properties of 1-(4-bromophenyl)-3-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea?
1-(4-bromophenyl)-3-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea has a molecular weight of 421.36 g/mol, XLogP of 5.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea is sourced from PubChem (CID 100720746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).