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

C19H23N3O2S — CID 100719154

IUPAC1-(6-methoxy-3-pyridinyl)-3-[(4S)-2,2,6-trimethyl-3,4-dihydrochromen-4-yl]thiourea
SMILESCOc1ccc(NC(=S)N[C@H]2CC(C)(C)Oc3ccc(C)cc32)cn1
InChIInChI=1S/C19H23N3O2S/c1-12-5-7-16-14(9-12)15(10-19(2,3)24-16)22-18(25)21-13-6-8-17(23-4)20-11-13/h5-9,11,15H,10H2,1-4H3,(H2,21,22,25)/t15-/m0/s1
InChIKeyKUUJUECJSYIHOB-HNNXBMFYSA-N
MW357.48 g/mol
LogP3.99
Rot. Bonds3

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

1-(6-methoxy-3-pyridinyl)-3-[(4S)-2,2,6-trimethyl-3,4-dihydrochromen-4-yl]thiourea (PubChem CID 100719154) has the molecular formula C19H23N3O2S and a molecular weight of 357.48 g/mol. Its IUPAC name is 1-(6-methoxy-3-pyridinyl)-3-[(4S)-2,2,6-trimethyl-3,4-dihydrochromen-4-yl]thiourea.

Molecular Properties

Compound Name1-(6-methoxy-3-pyridinyl)-3-[(4S)-2,2,6-trimethyl-3,4-dihydrochromen-4-yl]thiourea
PubChem CID100719154
Molecular FormulaC19H23N3O2S
Molecular Weight357.48 g/mol
Exact Mass357.15
IUPAC Name1-(6-methoxy-3-pyridinyl)-3-[(4S)-2,2,6-trimethyl-3,4-dihydrochromen-4-yl]thiourea
SMILESCOc1ccc(NC(=S)N[C@H]2CC(C)(C)Oc3ccc(C)cc32)cn1
InChIInChI=1S/C19H23N3O2S/c1-12-5-7-16-14(9-12)15(10-19(2,3)24-16)22-18(25)21-13-6-8-17(23-4)20-11-13/h5-9,11,15H,10H2,1-4H3,(H2,21,22,25)/t15-/m0/s1
InChIKeyKUUJUECJSYIHOB-HNNXBMFYSA-N
XLogP3.99
TPSA55.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 53.99
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-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(6-methoxy-3-pyridinyl)thiourea
CID 100723441
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-(2,4-dimethylphenyl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea
CID 133155099
1-(3-bromophenyl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea
CID 133155107
1-(3,4-dimethylphenyl)-3-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100720623
1-(3-methyl-2-pyridinyl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea
CID 133215890
1-(4-bromophenyl)-3-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100720746
1-(4-fluorophenyl)-3-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)thiourea
CID 133215919
1-(2,6-difluorophenyl)-3-[(4R)-2,2,6-trimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100718506
1-(8-methoxyquinolin-5-yl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea
CID 133215898

Frequently Asked Questions

What is the IUPAC name of 1-(6-methoxy-3-pyridinyl)-3-[(4S)-2,2,6-trimethyl-3,4-dihydrochromen-4-yl]thiourea?
The IUPAC name of 1-(6-methoxy-3-pyridinyl)-3-[(4S)-2,2,6-trimethyl-3,4-dihydrochromen-4-yl]thiourea (CID 100719154) is 1-(6-methoxy-3-pyridinyl)-3-[(4S)-2,2,6-trimethyl-3,4-dihydrochromen-4-yl]thiourea.
What is the SMILES notation for 1-(6-methoxy-3-pyridinyl)-3-[(4S)-2,2,6-trimethyl-3,4-dihydrochromen-4-yl]thiourea?
The canonical SMILES for 1-(6-methoxy-3-pyridinyl)-3-[(4S)-2,2,6-trimethyl-3,4-dihydrochromen-4-yl]thiourea is COc1ccc(NC(=S)N[C@H]2CC(C)(C)Oc3ccc(C)cc32)cn1.
What is the InChIKey of 1-(6-methoxy-3-pyridinyl)-3-[(4S)-2,2,6-trimethyl-3,4-dihydrochromen-4-yl]thiourea?
The InChIKey is KUUJUECJSYIHOB-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H23N3O2S/c1-12-5-7-16-14(9-12)15(10-19(2,3)24-16)22-18(25)21-13-6-8-17(23-4)20-11-13/h5-9,11,15H,10H2,1-4H3,(H2,21,22,25)/t15-/m0/s1.
What are the key properties of 1-(6-methoxy-3-pyridinyl)-3-[(4S)-2,2,6-trimethyl-3,4-dihydrochromen-4-yl]thiourea?
1-(6-methoxy-3-pyridinyl)-3-[(4S)-2,2,6-trimethyl-3,4-dihydrochromen-4-yl]thiourea has a molecular weight of 357.48 g/mol, XLogP of 3.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methoxy-3-pyridinyl)-3-[(4S)-2,2,6-trimethyl-3,4-dihydrochromen-4-yl]thiourea is sourced from PubChem (CID 100719154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).