1-(2,6-difluorophenyl)-3-[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]thiourea

C19H20F2N2OS — CID 100719879

IUPAC1-(2,6-difluorophenyl)-3-[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]thiourea
SMILESCc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=S)Nc1c(F)cccc1F
InChIInChI=1S/C19H20F2N2OS/c1-11-7-8-12-15(10-19(2,3)24-16(12)9-11)22-18(25)23-17-13(20)5-4-6-14(17)21/h4-9,15H,10H2,1-3H3,(H2,22,23,25)/t15-/m1/s1
InChIKeyHQGKLFXXYBPZOR-OAHLLOKOSA-N
MW362.45 g/mol
LogP4.86
Rot. Bonds2

About 1-(2,6-difluorophenyl)-3-[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]thiourea

1-(2,6-difluorophenyl)-3-[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]thiourea (PubChem CID 100719879) has the molecular formula C19H20F2N2OS and a molecular weight of 362.45 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)-3-[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]thiourea.

Molecular Properties

Compound Name1-(2,6-difluorophenyl)-3-[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]thiourea
PubChem CID100719879
Molecular FormulaC19H20F2N2OS
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Name1-(2,6-difluorophenyl)-3-[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]thiourea
SMILESCc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=S)Nc1c(F)cccc1F
InChIInChI=1S/C19H20F2N2OS/c1-11-7-8-12-15(10-19(2,3)24-16(12)9-11)22-18(25)23-17-13(20)5-4-6-14(17)21/h4-9,15H,10H2,1-3H3,(H2,22,23,25)/t15-/m1/s1
InChIKeyHQGKLFXXYBPZOR-OAHLLOKOSA-N
XLogP4.86
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,6-difluorophenyl)-3-[(4R)-2,2,6-trimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100718506
1-(2-fluorophenyl)-3-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100719503
1-(4-fluorophenyl)-3-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)thiourea
CID 133215919
1-(3-methylphenyl)-3-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100719206
1-(4-chlorophenyl)-3-[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100719343
1-(4-ethylphenyl)-3-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100719492
methyl 2-methyl-3-[(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)carbamothioylamino]benzoate
CID 133215933
methyl 2-methyl-3-[[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]carbamothioylamino]benzoate
CID 100719812
2-(2-fluorophenyl)-N-[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]acetamide
CID 100637040
1-(3-propan-2-yloxyphenyl)-3-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)thiourea
CID 133215952
1-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-methylphenyl)thiourea
CID 100683778
methyl 4-methyl-3-[(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)carbamothioylamino]benzoate
CID 133215928

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluorophenyl)-3-[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]thiourea?
The IUPAC name of 1-(2,6-difluorophenyl)-3-[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]thiourea (CID 100719879) is 1-(2,6-difluorophenyl)-3-[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]thiourea.
What is the SMILES notation for 1-(2,6-difluorophenyl)-3-[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]thiourea?
The canonical SMILES for 1-(2,6-difluorophenyl)-3-[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]thiourea is Cc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=S)Nc1c(F)cccc1F.
What is the InChIKey of 1-(2,6-difluorophenyl)-3-[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]thiourea?
The InChIKey is HQGKLFXXYBPZOR-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H20F2N2OS/c1-11-7-8-12-15(10-19(2,3)24-16(12)9-11)22-18(25)23-17-13(20)5-4-6-14(17)21/h4-9,15H,10H2,1-3H3,(H2,22,23,25)/t15-/m1/s1.
What are the key properties of 1-(2,6-difluorophenyl)-3-[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]thiourea?
1-(2,6-difluorophenyl)-3-[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]thiourea has a molecular weight of 362.45 g/mol, XLogP of 4.86, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluorophenyl)-3-[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]thiourea is sourced from PubChem (CID 100719879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).