1-(1,3-benzodioxol-5-yl)-3-(2,2-dimethyl-3,4-dihydrochromen-4-yl)thiourea

C19H20N2O3S — CID 133154476

IUPAC1-(1,3-benzodioxol-5-yl)-3-(2,2-dimethyl-3,4-dihydrochromen-4-yl)thiourea
SMILESCC1(C)CC(NC(=S)Nc2ccc3c(c2)OCO3)c2ccccc2O1
InChIInChI=1S/C19H20N2O3S/c1-19(2)10-14(13-5-3-4-6-15(13)24-19)21-18(25)20-12-7-8-16-17(9-12)23-11-22-16/h3-9,14H,10-11H2,1-2H3,(H2,20,21,25)
InChIKeySVVUHYYNWHHQKT-UHFFFAOYSA-N
MW356.45 g/mol
LogP4.00
Rot. Bonds2

About 1-(1,3-benzodioxol-5-yl)-3-(2,2-dimethyl-3,4-dihydrochromen-4-yl)thiourea

1-(1,3-benzodioxol-5-yl)-3-(2,2-dimethyl-3,4-dihydrochromen-4-yl)thiourea (PubChem CID 133154476) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-(2,2-dimethyl-3,4-dihydrochromen-4-yl)thiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-(2,2-dimethyl-3,4-dihydrochromen-4-yl)thiourea
PubChem CID133154476
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-(2,2-dimethyl-3,4-dihydrochromen-4-yl)thiourea
SMILESCC1(C)CC(NC(=S)Nc2ccc3c(c2)OCO3)c2ccccc2O1
InChIInChI=1S/C19H20N2O3S/c1-19(2)10-14(13-5-3-4-6-15(13)24-19)21-18(25)20-12-7-8-16-17(9-12)23-11-22-16/h3-9,14H,10-11H2,1-2H3,(H2,20,21,25)
InChIKeySVVUHYYNWHHQKT-UHFFFAOYSA-N
XLogP4.00
TPSA51.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 54.00
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-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-methylphenyl)thiourea
CID 100683778
1-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-methoxyphenyl)thiourea
CID 100684096
1-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(3-ethoxyphenyl)thiourea
CID 133154497
1-(3,4-dimethylphenyl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea
CID 133155102
1-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-phenylthiourea
CID 99997514
1-(1,3-benzodioxol-5-yl)-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea
CID 27516454
1-(3-methylphenyl)-3-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100719206
1-pyridin-4-yl-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea
CID 133215895
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-(4-chlorophenyl)-3-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]urea
CID 94052781
1-(4-chlorophenyl)-3-[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100719343

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(2,2-dimethyl-3,4-dihydrochromen-4-yl)thiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(2,2-dimethyl-3,4-dihydrochromen-4-yl)thiourea (CID 133154476) is 1-(1,3-benzodioxol-5-yl)-3-(2,2-dimethyl-3,4-dihydrochromen-4-yl)thiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-(2,2-dimethyl-3,4-dihydrochromen-4-yl)thiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-(2,2-dimethyl-3,4-dihydrochromen-4-yl)thiourea is CC1(C)CC(NC(=S)Nc2ccc3c(c2)OCO3)c2ccccc2O1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-(2,2-dimethyl-3,4-dihydrochromen-4-yl)thiourea?
The InChIKey is SVVUHYYNWHHQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S/c1-19(2)10-14(13-5-3-4-6-15(13)24-19)21-18(25)20-12-7-8-16-17(9-12)23-11-22-16/h3-9,14H,10-11H2,1-2H3,(H2,20,21,25).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-(2,2-dimethyl-3,4-dihydrochromen-4-yl)thiourea?
1-(1,3-benzodioxol-5-yl)-3-(2,2-dimethyl-3,4-dihydrochromen-4-yl)thiourea has a molecular weight of 356.45 g/mol, XLogP of 4.00, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-(2,2-dimethyl-3,4-dihydrochromen-4-yl)thiourea is sourced from PubChem (CID 133154476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).