1-[[4-(dimethylamino)phenyl]methyl]-1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]thiourea

C20H24F3N3S — CID 2796659

IUPAC1-[[4-(dimethylamino)phenyl]methyl]-1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESCC(C)N(Cc1ccc(N(C)C)cc1)C(=S)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H24F3N3S/c1-14(2)26(13-15-8-10-18(11-9-15)25(3)4)19(27)24-17-7-5-6-16(12-17)20(21,22)23/h5-12,14H,13H2,1-4H3,(H,24,27)
InChIKeySVHUQEACYVPKCC-UHFFFAOYSA-N
MW395.49 g/mol
LogP5.38
Rot. Bonds5

About 1-[[4-(dimethylamino)phenyl]methyl]-1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]thiourea

1-[[4-(dimethylamino)phenyl]methyl]-1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 2796659) has the molecular formula C20H24F3N3S and a molecular weight of 395.49 g/mol. Its IUPAC name is 1-[[4-(dimethylamino)phenyl]methyl]-1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[[4-(dimethylamino)phenyl]methyl]-1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]thiourea
PubChem CID2796659
Molecular FormulaC20H24F3N3S
Molecular Weight395.49 g/mol
Exact Mass395.16
IUPAC Name1-[[4-(dimethylamino)phenyl]methyl]-1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESCC(C)N(Cc1ccc(N(C)C)cc1)C(=S)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H24F3N3S/c1-14(2)26(13-15-8-10-18(11-9-15)25(3)4)19(27)24-17-7-5-6-16(12-17)20(21,22)23/h5-12,14H,13H2,1-4H3,(H,24,27)
InChIKeySVHUQEACYVPKCC-UHFFFAOYSA-N
XLogP5.38
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.49
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[acetyl(propan-2-yl)amino]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 113158239
1-[4-(dimethylamino)phenyl]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]thiourea
CID 5092422
1-ethyl-3-phenyl-1-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]thiourea
CID 5218719
1-[2-(dimethylamino)ethyl]-1-(1-pyridin-3-ylethyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 3683113
2-[propan-2-yl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetic acid
CID 61182416
1-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 90581736
1,1-dipentyl-3-[3-(trifluoromethyl)phenyl]thiourea
CID 19653312
N-[3-(trifluoromethyl)phenyl]ethanethioamide
CID 3038368
1-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(3-methylphenyl)thiourea
CID 8600195
1,3-bis[3-(trifluoromethyl)phenyl]thiourea
CID 2803092
1-[(2S)-butan-2-yl]-1-[4-[[(2S)-butan-2-yl]-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 98133141
1-[3-(4-propan-2-ylphenyl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 100756561

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dimethylamino)phenyl]methyl]-1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[[4-(dimethylamino)phenyl]methyl]-1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]thiourea (CID 2796659) is 1-[[4-(dimethylamino)phenyl]methyl]-1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[[4-(dimethylamino)phenyl]methyl]-1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[[4-(dimethylamino)phenyl]methyl]-1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]thiourea is CC(C)N(Cc1ccc(N(C)C)cc1)C(=S)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[[4-(dimethylamino)phenyl]methyl]-1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is SVHUQEACYVPKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N3S/c1-14(2)26(13-15-8-10-18(11-9-15)25(3)4)19(27)24-17-7-5-6-16(12-17)20(21,22)23/h5-12,14H,13H2,1-4H3,(H,24,27).
What are the key properties of 1-[[4-(dimethylamino)phenyl]methyl]-1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]thiourea?
1-[[4-(dimethylamino)phenyl]methyl]-1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 395.49 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(dimethylamino)phenyl]methyl]-1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 2796659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).