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

C21H26N2O2S — CID 100720623

IUPAC1-(3,4-dimethylphenyl)-3-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea
SMILESCOc1ccc2c(c1)[C@@H](NC(=S)Nc1ccc(C)c(C)c1)CC(C)(C)O2
InChIInChI=1S/C21H26N2O2S/c1-13-6-7-15(10-14(13)2)22-20(26)23-18-12-21(3,4)25-19-9-8-16(24-5)11-17(18)19/h6-11,18H,12H2,1-5H3,(H2,22,23,26)/t18-/m0/s1
InChIKeyBSHZWLZZJPKQQW-SFHVURJKSA-N
MW370.52 g/mol
LogP4.90
Rot. Bonds3

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

1-(3,4-dimethylphenyl)-3-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea (PubChem CID 100720623) has the molecular formula C21H26N2O2S and a molecular weight of 370.52 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-3-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-3-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea
PubChem CID100720623
Molecular FormulaC21H26N2O2S
Molecular Weight370.52 g/mol
Exact Mass370.17
IUPAC Name1-(3,4-dimethylphenyl)-3-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea
SMILESCOc1ccc2c(c1)[C@@H](NC(=S)Nc1ccc(C)c(C)c1)CC(C)(C)O2
InChIInChI=1S/C21H26N2O2S/c1-13-6-7-15(10-14(13)2)22-20(26)23-18-12-21(3,4)25-19-9-8-16(24-5)11-17(18)19/h6-11,18H,12H2,1-5H3,(H2,22,23,26)/t18-/m0/s1
InChIKeyBSHZWLZZJPKQQW-SFHVURJKSA-N
XLogP4.90
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 54.90
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-(4-bromophenyl)-3-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100720746
1-(3,4-dimethylphenyl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea
CID 133155102
1-(3-chloro-4-methoxyphenyl)-3-[(4R)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100721045
1-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-phenylthiourea
CID 99997514
1-(3-chloro-4-methylphenyl)-3-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100722464
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-(3,4-difluorophenyl)-3-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100722760
ethyl 3-[[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamothioylamino]-4-methylbenzoate
CID 100721507
1-(4-bromo-2-fluorophenyl)-3-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)thiourea
CID 133216010
1-[(4R)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-methoxyphenyl)urea
CID 100746490

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-3-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea?
The IUPAC name of 1-(3,4-dimethylphenyl)-3-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea (CID 100720623) is 1-(3,4-dimethylphenyl)-3-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-3-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea?
The canonical SMILES for 1-(3,4-dimethylphenyl)-3-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea is COc1ccc2c(c1)[C@@H](NC(=S)Nc1ccc(C)c(C)c1)CC(C)(C)O2.
What is the InChIKey of 1-(3,4-dimethylphenyl)-3-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea?
The InChIKey is BSHZWLZZJPKQQW-SFHVURJKSA-N. The full InChI is InChI=1S/C21H26N2O2S/c1-13-6-7-15(10-14(13)2)22-20(26)23-18-12-21(3,4)25-19-9-8-16(24-5)11-17(18)19/h6-11,18H,12H2,1-5H3,(H2,22,23,26)/t18-/m0/s1.
What are the key properties of 1-(3,4-dimethylphenyl)-3-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea?
1-(3,4-dimethylphenyl)-3-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea has a molecular weight of 370.52 g/mol, XLogP of 4.90, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-3-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea is sourced from PubChem (CID 100720623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).