1-(3-chloro-4-methylphenyl)-3-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea

C20H23ClN2O2S — CID 100722464

IUPAC1-(3-chloro-4-methylphenyl)-3-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea
SMILESCOc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=S)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C20H23ClN2O2S/c1-12-5-6-13(9-16(12)21)22-19(26)23-17-11-20(2,3)25-18-10-14(24-4)7-8-15(17)18/h5-10,17H,11H2,1-4H3,(H2,22,23,26)/t17-/m0/s1
InChIKeyNLMPMGVBKBZFFS-KRWDZBQOSA-N
MW390.94 g/mol
LogP5.25
Rot. Bonds3

About 1-(3-chloro-4-methylphenyl)-3-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea

1-(3-chloro-4-methylphenyl)-3-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea (PubChem CID 100722464) has the molecular formula C20H23ClN2O2S and a molecular weight of 390.94 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea
PubChem CID100722464
Molecular FormulaC20H23ClN2O2S
Molecular Weight390.94 g/mol
Exact Mass390.12
IUPAC Name1-(3-chloro-4-methylphenyl)-3-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea
SMILESCOc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=S)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C20H23ClN2O2S/c1-12-5-6-13(9-16(12)21)22-19(26)23-17-11-20(2,3)25-18-10-14(24-4)7-8-15(17)18/h5-10,17H,11H2,1-4H3,(H2,22,23,26)/t17-/m0/s1
InChIKeyNLMPMGVBKBZFFS-KRWDZBQOSA-N
XLogP5.25
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.94
LogP ≤ 55.25
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-chloro-4-methylphenyl)-3-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100720997
1-(3,4-difluorophenyl)-3-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100722760
ethyl 2-chloro-5-[(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamothioylamino]benzoate
CID 133216093
1-(3,4-dimethylphenyl)-3-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100720623
1-(3-chloro-4-methoxyphenyl)-3-[(4R)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100721045
1-(2,5-dimethylphenyl)-3-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)thiourea
CID 133216045
1-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(6-methoxy-3-pyridinyl)thiourea
CID 100723441
1-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-prop-2-enoxyphenyl)thiourea
CID 133216097
1-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-methoxyphenyl)thiourea
CID 100684096
ethyl 3-[[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamothioylamino]benzoate
CID 100722902
1-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100723168
1-[(4R)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(6-methyl-2-pyridinyl)thiourea
CID 100723368

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea (CID 100722464) is 1-(3-chloro-4-methylphenyl)-3-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea is COc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=S)Nc1ccc(C)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea?
The InChIKey is NLMPMGVBKBZFFS-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H23ClN2O2S/c1-12-5-6-13(9-16(12)21)22-19(26)23-17-11-20(2,3)25-18-10-14(24-4)7-8-15(17)18/h5-10,17H,11H2,1-4H3,(H2,22,23,26)/t17-/m0/s1.
What are the key properties of 1-(3-chloro-4-methylphenyl)-3-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea?
1-(3-chloro-4-methylphenyl)-3-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea has a molecular weight of 390.94 g/mol, XLogP of 5.25, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-3-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea is sourced from PubChem (CID 100722464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).