1-[(1R)-1-(2,4-difluorophenyl)ethyl]-3-(4-propan-2-ylphenyl)thiourea

C18H20F2N2S — CID 8655758

IUPAC1-[(1R)-1-(2,4-difluorophenyl)ethyl]-3-(4-propan-2-ylphenyl)thiourea
SMILESCC(C)c1ccc(NC(=S)N[C@H](C)c2ccc(F)cc2F)cc1
InChIInChI=1S/C18H20F2N2S/c1-11(2)13-4-7-15(8-5-13)22-18(23)21-12(3)16-9-6-14(19)10-17(16)20/h4-12H,1-3H3,(H2,21,22,23)/t12-/m1/s1
InChIKeyNVPUDAAMHNNLIB-GFCCVEGCSA-N
MW334.44 g/mol
LogP5.14
Rot. Bonds4

About 1-[(1R)-1-(2,4-difluorophenyl)ethyl]-3-(4-propan-2-ylphenyl)thiourea

1-[(1R)-1-(2,4-difluorophenyl)ethyl]-3-(4-propan-2-ylphenyl)thiourea (PubChem CID 8655758) has the molecular formula C18H20F2N2S and a molecular weight of 334.44 g/mol. Its IUPAC name is 1-[(1R)-1-(2,4-difluorophenyl)ethyl]-3-(4-propan-2-ylphenyl)thiourea.

Molecular Properties

Compound Name1-[(1R)-1-(2,4-difluorophenyl)ethyl]-3-(4-propan-2-ylphenyl)thiourea
PubChem CID8655758
Molecular FormulaC18H20F2N2S
Molecular Weight334.44 g/mol
Exact Mass334.13
IUPAC Name1-[(1R)-1-(2,4-difluorophenyl)ethyl]-3-(4-propan-2-ylphenyl)thiourea
SMILESCC(C)c1ccc(NC(=S)N[C@H](C)c2ccc(F)cc2F)cc1
InChIInChI=1S/C18H20F2N2S/c1-11(2)13-4-7-15(8-5-13)22-18(23)21-12(3)16-9-6-14(19)10-17(16)20/h4-12H,1-3H3,(H2,21,22,23)/t12-/m1/s1
InChIKeyNVPUDAAMHNNLIB-GFCCVEGCSA-N
XLogP5.14
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.44
LogP ≤ 55.14
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-[(1S)-1-(2,4-difluorophenyl)ethyl]-3-(4-ethylphenyl)thiourea
CID 8655777
1-(3-chloro-4-methylphenyl)-3-[(1R)-1-(2,4-difluorophenyl)ethyl]thiourea
CID 8678334
1-(4-chlorophenyl)-3-[1-(4-fluorophenyl)ethyl]thiourea
CID 84836162
1-[1-(4-fluorophenyl)ethyl]-3-(4-methylphenyl)thiourea
CID 78752939
1-cyclopropyl-3-[(1R)-1-(2,4-difluorophenyl)ethyl]thiourea
CID 8678369
1-(2,4-difluorophenyl)-3-[(1S)-1-(4-fluorophenyl)ethyl]thiourea
CID 92512962
1-[(1R)-1-(4-fluorophenyl)ethyl]-3-phenylthiourea
CID 92512959
4-acetamido-N-[(1R)-1-(2,4-difluorophenyl)ethyl]benzamide
CID 26172289
1-[(2R)-1-hydroxybutan-2-yl]-3-(4-propan-2-ylphenyl)thiourea
CID 8624683
4-chloro-N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]benzamide
CID 15955648
1-(4-fluorophenyl)-3-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]thiourea
CID 9097432
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(4-fluorophenyl)thiourea
CID 78708992

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(2,4-difluorophenyl)ethyl]-3-(4-propan-2-ylphenyl)thiourea?
The IUPAC name of 1-[(1R)-1-(2,4-difluorophenyl)ethyl]-3-(4-propan-2-ylphenyl)thiourea (CID 8655758) is 1-[(1R)-1-(2,4-difluorophenyl)ethyl]-3-(4-propan-2-ylphenyl)thiourea.
What is the SMILES notation for 1-[(1R)-1-(2,4-difluorophenyl)ethyl]-3-(4-propan-2-ylphenyl)thiourea?
The canonical SMILES for 1-[(1R)-1-(2,4-difluorophenyl)ethyl]-3-(4-propan-2-ylphenyl)thiourea is CC(C)c1ccc(NC(=S)N[C@H](C)c2ccc(F)cc2F)cc1.
What is the InChIKey of 1-[(1R)-1-(2,4-difluorophenyl)ethyl]-3-(4-propan-2-ylphenyl)thiourea?
The InChIKey is NVPUDAAMHNNLIB-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H20F2N2S/c1-11(2)13-4-7-15(8-5-13)22-18(23)21-12(3)16-9-6-14(19)10-17(16)20/h4-12H,1-3H3,(H2,21,22,23)/t12-/m1/s1.
What are the key properties of 1-[(1R)-1-(2,4-difluorophenyl)ethyl]-3-(4-propan-2-ylphenyl)thiourea?
1-[(1R)-1-(2,4-difluorophenyl)ethyl]-3-(4-propan-2-ylphenyl)thiourea has a molecular weight of 334.44 g/mol, XLogP of 5.14, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(2,4-difluorophenyl)ethyl]-3-(4-propan-2-ylphenyl)thiourea is sourced from PubChem (CID 8655758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).