1-(2,6-difluorophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)propyl]thiourea

C18H20F2N2S — CID 100732775

IUPAC1-(2,6-difluorophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)propyl]thiourea
SMILESCC[C@H](NC(=S)Nc1c(F)cccc1F)c1ccc(C)cc1C
InChIInChI=1S/C18H20F2N2S/c1-4-16(13-9-8-11(2)10-12(13)3)21-18(23)22-17-14(19)6-5-7-15(17)20/h5-10,16H,4H2,1-3H3,(H2,21,22,23)/t16-/m0/s1
InChIKeyFZQBDDLPBOXABJ-INIZCTEOSA-N
MW334.44 g/mol
LogP5.02
Rot. Bonds4

About 1-(2,6-difluorophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)propyl]thiourea

1-(2,6-difluorophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)propyl]thiourea (PubChem CID 100732775) has the molecular formula C18H20F2N2S and a molecular weight of 334.44 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)propyl]thiourea.

Molecular Properties

Compound Name1-(2,6-difluorophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)propyl]thiourea
PubChem CID100732775
Molecular FormulaC18H20F2N2S
Molecular Weight334.44 g/mol
Exact Mass334.13
IUPAC Name1-(2,6-difluorophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)propyl]thiourea
SMILESCC[C@H](NC(=S)Nc1c(F)cccc1F)c1ccc(C)cc1C
InChIInChI=1S/C18H20F2N2S/c1-4-16(13-9-8-11(2)10-12(13)3)21-18(23)22-17-14(19)6-5-7-15(17)20/h5-10,16H,4H2,1-3H3,(H2,21,22,23)/t16-/m0/s1
InChIKeyFZQBDDLPBOXABJ-INIZCTEOSA-N
XLogP5.02
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 ≤ 55.02
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-[(1S)-1-(2,4-dimethylphenyl)ethyl]thiourea
CID 100647850
1-[(1S)-1-(2,4-dimethylphenyl)propyl]-3-(2-ethoxyphenyl)thiourea
CID 100732266
1-(2,4-dimethylphenyl)-3-[(1R)-1-(2-methylphenyl)propyl]thiourea
CID 100744632
1-(3-fluorophenyl)-3-[(1R)-1-(2-methylphenyl)propyl]thiourea
CID 100745009
1-(2,6-difluorophenyl)-3-[(2S)-pentan-2-yl]thiourea
CID 100609838
ethyl 4-[[(1S)-1-(2,4-dimethylphenyl)propyl]carbamothioylamino]-3-methylbenzoate
CID 100732969
1-[1-(2,4-dimethylphenyl)ethyl]-3-(3-fluorophenyl)thiourea
CID 19675224
1-(2,6-difluorophenyl)-3-[(3-methylphenyl)methyl]thiourea
CID 100627989
1-(2,6-difluorophenyl)-3-[1-(3,4-dimethylphenyl)ethyl]thiourea
CID 133216411
1-[(1S)-1-(2,4-dimethylphenyl)propyl]-3-(8-methoxyquinolin-5-yl)thiourea
CID 100733406
1-(2,6-difluorophenyl)-3-ethylthiourea
CID 2368797
N-[1-(2,4-dimethylphenyl)propyl]-2-(3-methylphenoxy)propanamide
CID 132651072

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluorophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)propyl]thiourea?
The IUPAC name of 1-(2,6-difluorophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)propyl]thiourea (CID 100732775) is 1-(2,6-difluorophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)propyl]thiourea.
What is the SMILES notation for 1-(2,6-difluorophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)propyl]thiourea?
The canonical SMILES for 1-(2,6-difluorophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)propyl]thiourea is CC[C@H](NC(=S)Nc1c(F)cccc1F)c1ccc(C)cc1C.
What is the InChIKey of 1-(2,6-difluorophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)propyl]thiourea?
The InChIKey is FZQBDDLPBOXABJ-INIZCTEOSA-N. The full InChI is InChI=1S/C18H20F2N2S/c1-4-16(13-9-8-11(2)10-12(13)3)21-18(23)22-17-14(19)6-5-7-15(17)20/h5-10,16H,4H2,1-3H3,(H2,21,22,23)/t16-/m0/s1.
What are the key properties of 1-(2,6-difluorophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)propyl]thiourea?
1-(2,6-difluorophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)propyl]thiourea has a molecular weight of 334.44 g/mol, XLogP of 5.02, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluorophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)propyl]thiourea is sourced from PubChem (CID 100732775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).