1-pyridin-4-yl-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea

C18H21N3OS — CID 133215895

IUPAC1-pyridin-4-yl-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea
SMILESCc1ccc2c(c1)C(NC(=S)Nc1ccncc1)CC(C)(C)O2
InChIInChI=1S/C18H21N3OS/c1-12-4-5-16-14(10-12)15(11-18(2,3)22-16)21-17(23)20-13-6-8-19-9-7-13/h4-10,15H,11H2,1-3H3,(H2,19,20,21,23)
InChIKeyAQVZALBDBWFAKF-UHFFFAOYSA-N
MW327.45 g/mol
LogP3.98
Rot. Bonds2

About 1-pyridin-4-yl-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea

1-pyridin-4-yl-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea (PubChem CID 133215895) has the molecular formula C18H21N3OS and a molecular weight of 327.45 g/mol. Its IUPAC name is 1-pyridin-4-yl-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea.

Molecular Properties

Compound Name1-pyridin-4-yl-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea
PubChem CID133215895
Molecular FormulaC18H21N3OS
Molecular Weight327.45 g/mol
Exact Mass327.14
IUPAC Name1-pyridin-4-yl-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea
SMILESCc1ccc2c(c1)C(NC(=S)Nc1ccncc1)CC(C)(C)O2
InChIInChI=1S/C18H21N3OS/c1-12-4-5-16-14(10-12)15(11-18(2,3)22-16)21-17(23)20-13-6-8-19-9-7-13/h4-10,15H,11H2,1-3H3,(H2,19,20,21,23)
InChIKeyAQVZALBDBWFAKF-UHFFFAOYSA-N
XLogP3.98
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 53.98
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-(3,4-dimethylphenyl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea
CID 133155102
1-(3-bromophenyl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea
CID 133155107
1-(3-methoxyphenyl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea
CID 133155109
1-(2,4-dimethylphenyl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea
CID 133155099
1-(3-methyl-2-pyridinyl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea
CID 133215890
1-(6-methoxy-3-pyridinyl)-3-[(4S)-2,2,6-trimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100719154
1-(3-methylphenyl)-3-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100719206
1-(2,6-difluorophenyl)-3-[(4R)-2,2,6-trimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100718506
1-(3-ethoxyphenyl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea
CID 133155141
1-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-methylphenyl)thiourea
CID 100683778
1-(4-chlorophenyl)-3-[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100719343
1-(4-fluorophenyl)-3-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)thiourea
CID 133215919

Frequently Asked Questions

What is the IUPAC name of 1-pyridin-4-yl-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea?
The IUPAC name of 1-pyridin-4-yl-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea (CID 133215895) is 1-pyridin-4-yl-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea.
What is the SMILES notation for 1-pyridin-4-yl-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea?
The canonical SMILES for 1-pyridin-4-yl-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea is Cc1ccc2c(c1)C(NC(=S)Nc1ccncc1)CC(C)(C)O2.
What is the InChIKey of 1-pyridin-4-yl-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea?
The InChIKey is AQVZALBDBWFAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3OS/c1-12-4-5-16-14(10-12)15(11-18(2,3)22-16)21-17(23)20-13-6-8-19-9-7-13/h4-10,15H,11H2,1-3H3,(H2,19,20,21,23).
What are the key properties of 1-pyridin-4-yl-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea?
1-pyridin-4-yl-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea has a molecular weight of 327.45 g/mol, XLogP of 3.98, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyridin-4-yl-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea is sourced from PubChem (CID 133215895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).