1-(4-fluorophenyl)-3-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)thiourea

C19H21FN2OS — CID 133215919

IUPAC1-(4-fluorophenyl)-3-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)thiourea
SMILESCc1ccc2c(c1)OC(C)(C)CC2NC(=S)Nc1ccc(F)cc1
InChIInChI=1S/C19H21FN2OS/c1-12-4-9-15-16(11-19(2,3)23-17(15)10-12)22-18(24)21-14-7-5-13(20)6-8-14/h4-10,16H,11H2,1-3H3,(H2,21,22,24)
InChIKeyDJTFXBWTZNYBBL-UHFFFAOYSA-N
MW344.46 g/mol
LogP4.72
Rot. Bonds2

About 1-(4-fluorophenyl)-3-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)thiourea

1-(4-fluorophenyl)-3-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)thiourea (PubChem CID 133215919) has the molecular formula C19H21FN2OS and a molecular weight of 344.46 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)thiourea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)thiourea
PubChem CID133215919
Molecular FormulaC19H21FN2OS
Molecular Weight344.46 g/mol
Exact Mass344.14
IUPAC Name1-(4-fluorophenyl)-3-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)thiourea
SMILESCc1ccc2c(c1)OC(C)(C)CC2NC(=S)Nc1ccc(F)cc1
InChIInChI=1S/C19H21FN2OS/c1-12-4-9-15-16(11-19(2,3)23-17(15)10-12)22-18(24)21-14-7-5-13(20)6-8-14/h4-10,16H,11H2,1-3H3,(H2,21,22,24)
InChIKeyDJTFXBWTZNYBBL-UHFFFAOYSA-N
XLogP4.72
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 54.72
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-(4-chlorophenyl)-3-[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100719343
1-(3-methylphenyl)-3-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100719206
1-(4-ethylphenyl)-3-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100719492
1-(2,6-difluorophenyl)-3-[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100719879
1-(2-fluorophenyl)-3-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100719503
1-(4-cyclopentyloxyphenyl)-3-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100720242
1-(3-propan-2-yloxyphenyl)-3-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)thiourea
CID 133215952
1-(2,6-difluorophenyl)-3-[(4R)-2,2,6-trimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100718506
1-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-methylphenyl)thiourea
CID 100683778
methyl 2-methyl-3-[(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)carbamothioylamino]benzoate
CID 133215933
1-(3-methoxyphenyl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea
CID 133155109
methyl 2-methyl-3-[[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]carbamothioylamino]benzoate
CID 100719812

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)thiourea?
The IUPAC name of 1-(4-fluorophenyl)-3-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)thiourea (CID 133215919) is 1-(4-fluorophenyl)-3-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)thiourea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)thiourea?
The canonical SMILES for 1-(4-fluorophenyl)-3-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)thiourea is Cc1ccc2c(c1)OC(C)(C)CC2NC(=S)Nc1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)thiourea?
The InChIKey is DJTFXBWTZNYBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2OS/c1-12-4-9-15-16(11-19(2,3)23-17(15)10-12)22-18(24)21-14-7-5-13(20)6-8-14/h4-10,16H,11H2,1-3H3,(H2,21,22,24).
What are the key properties of 1-(4-fluorophenyl)-3-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)thiourea?
1-(4-fluorophenyl)-3-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)thiourea has a molecular weight of 344.46 g/mol, XLogP of 4.72, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)thiourea is sourced from PubChem (CID 133215919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).