1-[(1S)-1-(4-tert-butylphenyl)ethyl]-3-(2,6-difluorophenyl)thiourea

C19H22F2N2S — CID 100619207

IUPAC1-[(1S)-1-(4-tert-butylphenyl)ethyl]-3-(2,6-difluorophenyl)thiourea
SMILESC[C@H](NC(=S)Nc1c(F)cccc1F)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H22F2N2S/c1-12(13-8-10-14(11-9-13)19(2,3)4)22-18(24)23-17-15(20)6-5-7-16(17)21/h5-12H,1-4H3,(H2,22,23,24)/t12-/m0/s1
InChIKeyKORLUFIRXVZCJX-LBPRGKRZSA-N
MW348.46 g/mol
LogP5.31
Rot. Bonds3

About 1-[(1S)-1-(4-tert-butylphenyl)ethyl]-3-(2,6-difluorophenyl)thiourea

1-[(1S)-1-(4-tert-butylphenyl)ethyl]-3-(2,6-difluorophenyl)thiourea (PubChem CID 100619207) has the molecular formula C19H22F2N2S and a molecular weight of 348.46 g/mol. Its IUPAC name is 1-[(1S)-1-(4-tert-butylphenyl)ethyl]-3-(2,6-difluorophenyl)thiourea.

Molecular Properties

Compound Name1-[(1S)-1-(4-tert-butylphenyl)ethyl]-3-(2,6-difluorophenyl)thiourea
PubChem CID100619207
Molecular FormulaC19H22F2N2S
Molecular Weight348.46 g/mol
Exact Mass348.15
IUPAC Name1-[(1S)-1-(4-tert-butylphenyl)ethyl]-3-(2,6-difluorophenyl)thiourea
SMILESC[C@H](NC(=S)Nc1c(F)cccc1F)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H22F2N2S/c1-12(13-8-10-14(11-9-13)19(2,3)4)22-18(24)23-17-15(20)6-5-7-16(17)21/h5-12H,1-4H3,(H2,22,23,24)/t12-/m0/s1
InChIKeyKORLUFIRXVZCJX-LBPRGKRZSA-N
XLogP5.31
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.46
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2,6-difluorophenyl)-3-[1-(4-methoxyphenyl)ethyl]thiourea
CID 127071372
1-(2,6-difluorophenyl)-3-[1-(3,4-dimethylphenyl)ethyl]thiourea
CID 133216411
1-(2,6-difluorophenyl)-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea
CID 100715491
1-(2,6-difluorophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)ethyl]thiourea
CID 100647850
1-(2,6-difluorophenyl)-3-[(2R)-4-methyl-4-phenylpentan-2-yl]thiourea
CID 100714050
1-[1-(4-tert-butylphenyl)ethyl]-3-pyridin-3-ylthiourea
CID 133184145
1-(2,6-difluorophenyl)-3-[(2S)-pentan-2-yl]thiourea
CID 100609838
1-[(1S)-1-(4-chlorophenyl)ethyl]-3-(2-fluorophenyl)thiourea
CID 8676542
1-[(1S)-1-(4-tert-butylphenyl)ethyl]-3-(3-nitrophenyl)thiourea
CID 1298535
1-(4-acetylphenyl)-3-[(1R)-1-(4-tert-butylphenyl)ethyl]thiourea
CID 2209954
1-[3-(4-tert-butylbenzoyl)phenyl]-3-[(1R)-1-(4-methylphenyl)ethyl]thiourea
CID 100645106
1-[(1R)-1-(4-fluorophenyl)ethyl]-3-phenylthiourea
CID 92512959

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-tert-butylphenyl)ethyl]-3-(2,6-difluorophenyl)thiourea?
The IUPAC name of 1-[(1S)-1-(4-tert-butylphenyl)ethyl]-3-(2,6-difluorophenyl)thiourea (CID 100619207) is 1-[(1S)-1-(4-tert-butylphenyl)ethyl]-3-(2,6-difluorophenyl)thiourea.
What is the SMILES notation for 1-[(1S)-1-(4-tert-butylphenyl)ethyl]-3-(2,6-difluorophenyl)thiourea?
The canonical SMILES for 1-[(1S)-1-(4-tert-butylphenyl)ethyl]-3-(2,6-difluorophenyl)thiourea is C[C@H](NC(=S)Nc1c(F)cccc1F)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-[(1S)-1-(4-tert-butylphenyl)ethyl]-3-(2,6-difluorophenyl)thiourea?
The InChIKey is KORLUFIRXVZCJX-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H22F2N2S/c1-12(13-8-10-14(11-9-13)19(2,3)4)22-18(24)23-17-15(20)6-5-7-16(17)21/h5-12H,1-4H3,(H2,22,23,24)/t12-/m0/s1.
What are the key properties of 1-[(1S)-1-(4-tert-butylphenyl)ethyl]-3-(2,6-difluorophenyl)thiourea?
1-[(1S)-1-(4-tert-butylphenyl)ethyl]-3-(2,6-difluorophenyl)thiourea has a molecular weight of 348.46 g/mol, XLogP of 5.31, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(4-tert-butylphenyl)ethyl]-3-(2,6-difluorophenyl)thiourea is sourced from PubChem (CID 100619207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).