1-(6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-phenylthiourea

C18H19FN2OS — CID 44577376

IUPAC1-(6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-phenylthiourea
SMILESCC1(C)CC(NC(=S)Nc2ccccc2)c2cc(F)ccc2O1
InChIInChI=1S/C18H19FN2OS/c1-18(2)11-15(14-10-12(19)8-9-16(14)22-18)21-17(23)20-13-6-4-3-5-7-13/h3-10,15H,11H2,1-2H3,(H2,20,21,23)
InChIKeyCBUCIBLCFPXWRB-UHFFFAOYSA-N
MW330.43 g/mol
LogP4.41
Rot. Bonds2

About 1-(6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-phenylthiourea

1-(6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-phenylthiourea (PubChem CID 44577376) has the molecular formula C18H19FN2OS and a molecular weight of 330.43 g/mol. Its IUPAC name is 1-(6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-phenylthiourea.

Molecular Properties

Compound Name1-(6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-phenylthiourea
PubChem CID44577376
Molecular FormulaC18H19FN2OS
Molecular Weight330.43 g/mol
Exact Mass330.12
IUPAC Name1-(6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-phenylthiourea
SMILESCC1(C)CC(NC(=S)Nc2ccccc2)c2cc(F)ccc2O1
InChIInChI=1S/C18H19FN2OS/c1-18(2)11-15(14-10-12(19)8-9-16(14)22-18)21-17(23)20-13-6-4-3-5-7-13/h3-10,15H,11H2,1-2H3,(H2,20,21,23)
InChIKeyCBUCIBLCFPXWRB-UHFFFAOYSA-N
XLogP4.41
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-phenylthiourea?
The IUPAC name of 1-(6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-phenylthiourea (CID 44577376) is 1-(6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-phenylthiourea.
What is the SMILES notation for 1-(6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-phenylthiourea?
The canonical SMILES for 1-(6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-phenylthiourea is CC1(C)CC(NC(=S)Nc2ccccc2)c2cc(F)ccc2O1.
What is the InChIKey of 1-(6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-phenylthiourea?
The InChIKey is CBUCIBLCFPXWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2OS/c1-18(2)11-15(14-10-12(19)8-9-16(14)22-18)21-17(23)20-13-6-4-3-5-7-13/h3-10,15H,11H2,1-2H3,(H2,20,21,23).
What are the key properties of 1-(6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-phenylthiourea?
1-(6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-phenylthiourea has a molecular weight of 330.43 g/mol, XLogP of 4.41, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-phenylthiourea is sourced from PubChem (CID 44577376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).