1-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-[4-(trifluoromethoxy)phenyl]thiourea

C19H22F3N3OS — CID 8600211

IUPAC1-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-[4-(trifluoromethoxy)phenyl]thiourea
SMILESCCN(Cc1ccc(N(C)C)cc1)C(=S)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C19H22F3N3OS/c1-4-25(13-14-5-9-16(10-6-14)24(2)3)18(27)23-15-7-11-17(12-8-15)26-19(20,21)22/h5-12H,4,13H2,1-3H3,(H,23,27)
InChIKeyFLZRAKHDRQUSLT-UHFFFAOYSA-N
MW397.47 g/mol
LogP4.87
Rot. Bonds6

About 1-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-[4-(trifluoromethoxy)phenyl]thiourea

1-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-[4-(trifluoromethoxy)phenyl]thiourea (PubChem CID 8600211) has the molecular formula C19H22F3N3OS and a molecular weight of 397.47 g/mol. Its IUPAC name is 1-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-[4-(trifluoromethoxy)phenyl]thiourea.

Molecular Properties

Compound Name1-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-[4-(trifluoromethoxy)phenyl]thiourea
PubChem CID8600211
Molecular FormulaC19H22F3N3OS
Molecular Weight397.47 g/mol
Exact Mass397.14
IUPAC Name1-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-[4-(trifluoromethoxy)phenyl]thiourea
SMILESCCN(Cc1ccc(N(C)C)cc1)C(=S)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C19H22F3N3OS/c1-4-25(13-14-5-9-16(10-6-14)24(2)3)18(27)23-15-7-11-17(12-8-15)26-19(20,21)22/h5-12H,4,13H2,1-3H3,(H,23,27)
InChIKeyFLZRAKHDRQUSLT-UHFFFAOYSA-N
XLogP4.87
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-(3-chloro-4-fluorophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-ethylthiourea
CID 8600203
1-[[4-(diethylamino)phenyl]methyl]-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea
CID 4169463
1-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(3-methylphenyl)thiourea
CID 8600195
1-benzyl-3-(4-bromophenyl)-1-[[4-(dimethylamino)phenyl]methyl]thiourea
CID 4294910
1-benzyl-1-ethyl-3-phenylthiourea
CID 3561753
3-(4-methoxyphenyl)-1-[(4-methylphenyl)methyl]-1-propylthiourea
CID 9217139
N'-benzyl-N-[4-(dimethylamino)phenyl]-N'-ethyloxamide
CID 108523230
1-benzyl-1-[[4-(dimethylamino)phenyl]methyl]-3-(3-methoxyphenyl)thiourea
CID 3656615
3-(4-chlorophenyl)-1,1-bis[(4-methoxyphenyl)methyl]thiourea
CID 4161356
3-(4-chlorophenyl)-1-ethyl-1-(pyridin-1-ium-4-ylmethyl)thiourea
CID 4558258
4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]-N,N-diethylbenzamide
CID 111048294
tert-butyl N-[4-[2-[[4-(dimethylamino)phenyl]methyl-ethylamino]-2-oxoethyl]phenyl]carbamate
CID 78847600

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-[4-(trifluoromethoxy)phenyl]thiourea?
The IUPAC name of 1-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-[4-(trifluoromethoxy)phenyl]thiourea (CID 8600211) is 1-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-[4-(trifluoromethoxy)phenyl]thiourea.
What is the SMILES notation for 1-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-[4-(trifluoromethoxy)phenyl]thiourea?
The canonical SMILES for 1-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-[4-(trifluoromethoxy)phenyl]thiourea is CCN(Cc1ccc(N(C)C)cc1)C(=S)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-[4-(trifluoromethoxy)phenyl]thiourea?
The InChIKey is FLZRAKHDRQUSLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3OS/c1-4-25(13-14-5-9-16(10-6-14)24(2)3)18(27)23-15-7-11-17(12-8-15)26-19(20,21)22/h5-12H,4,13H2,1-3H3,(H,23,27).
What are the key properties of 1-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-[4-(trifluoromethoxy)phenyl]thiourea?
1-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-[4-(trifluoromethoxy)phenyl]thiourea has a molecular weight of 397.47 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-[4-(trifluoromethoxy)phenyl]thiourea is sourced from PubChem (CID 8600211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).