1-(3-chloro-4-methoxyphenyl)-3-[(4R)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea

C20H23ClN2O3S — CID 100721045

IUPAC1-(3-chloro-4-methoxyphenyl)-3-[(4R)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea
SMILESCOc1ccc2c(c1)[C@H](NC(=S)Nc1ccc(OC)c(Cl)c1)CC(C)(C)O2
InChIInChI=1S/C20H23ClN2O3S/c1-20(2)11-16(14-10-13(24-3)6-8-17(14)26-20)23-19(27)22-12-5-7-18(25-4)15(21)9-12/h5-10,16H,11H2,1-4H3,(H2,22,23,27)/t16-/m1/s1
InChIKeyQNLOZVJDUVELQU-MRXNPFEDSA-N
MW406.94 g/mol
LogP4.95
Rot. Bonds4

About 1-(3-chloro-4-methoxyphenyl)-3-[(4R)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea

1-(3-chloro-4-methoxyphenyl)-3-[(4R)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea (PubChem CID 100721045) has the molecular formula C20H23ClN2O3S and a molecular weight of 406.94 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-3-[(4R)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-3-[(4R)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea
PubChem CID100721045
Molecular FormulaC20H23ClN2O3S
Molecular Weight406.94 g/mol
Exact Mass406.11
IUPAC Name1-(3-chloro-4-methoxyphenyl)-3-[(4R)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea
SMILESCOc1ccc2c(c1)[C@H](NC(=S)Nc1ccc(OC)c(Cl)c1)CC(C)(C)O2
InChIInChI=1S/C20H23ClN2O3S/c1-20(2)11-16(14-10-13(24-3)6-8-17(14)26-20)23-19(27)22-12-5-7-18(25-4)15(21)9-12/h5-10,16H,11H2,1-4H3,(H2,22,23,27)/t16-/m1/s1
InChIKeyQNLOZVJDUVELQU-MRXNPFEDSA-N
XLogP4.95
TPSA51.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.94
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-4-methylphenyl)-3-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100720997
1-(3,4-dimethylphenyl)-3-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100720623
1-(4-bromophenyl)-3-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100720746
1-(3-chloro-4-methylphenyl)-3-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100722464
3-chloro-4-methoxy-N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)benzamide
CID 133209935
1-(3-methoxyphenyl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea
CID 133155109
1-(3,4-difluorophenyl)-3-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100722760
1-(3-chlorophenyl)-3-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)urea
CID 132654329
1-(4-bromo-2-fluorophenyl)-3-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)thiourea
CID 133216010
ethyl 2-chloro-5-[(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamothioylamino]benzoate
CID 133216093
1-[(4R)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-methoxyphenyl)urea
CID 100746490
1-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-methoxyphenyl)urea
CID 100746497

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-[(4R)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-[(4R)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea (CID 100721045) is 1-(3-chloro-4-methoxyphenyl)-3-[(4R)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-3-[(4R)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-3-[(4R)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea is COc1ccc2c(c1)[C@H](NC(=S)Nc1ccc(OC)c(Cl)c1)CC(C)(C)O2.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-3-[(4R)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea?
The InChIKey is QNLOZVJDUVELQU-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H23ClN2O3S/c1-20(2)11-16(14-10-13(24-3)6-8-17(14)26-20)23-19(27)22-12-5-7-18(25-4)15(21)9-12/h5-10,16H,11H2,1-4H3,(H2,22,23,27)/t16-/m1/s1.
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-3-[(4R)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea?
1-(3-chloro-4-methoxyphenyl)-3-[(4R)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea has a molecular weight of 406.94 g/mol, XLogP of 4.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-3-[(4R)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea is sourced from PubChem (CID 100721045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).