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

C19H25N3S — CID 8600195

IUPAC1-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(3-methylphenyl)thiourea
SMILESCCN(Cc1ccc(N(C)C)cc1)C(=S)Nc1cccc(C)c1
InChIInChI=1S/C19H25N3S/c1-5-22(14-16-9-11-18(12-10-16)21(3)4)19(23)20-17-8-6-7-15(2)13-17/h6-13H,5,14H2,1-4H3,(H,20,23)
InChIKeyLDBIFZZLWIWGPS-UHFFFAOYSA-N
MW327.50 g/mol
LogP4.28
Rot. Bonds5

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

1-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(3-methylphenyl)thiourea (PubChem CID 8600195) has the molecular formula C19H25N3S and a molecular weight of 327.50 g/mol. Its IUPAC name is 1-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(3-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(3-methylphenyl)thiourea
PubChem CID8600195
Molecular FormulaC19H25N3S
Molecular Weight327.50 g/mol
Exact Mass327.18
IUPAC Name1-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(3-methylphenyl)thiourea
SMILESCCN(Cc1ccc(N(C)C)cc1)C(=S)Nc1cccc(C)c1
InChIInChI=1S/C19H25N3S/c1-5-22(14-16-9-11-18(12-10-16)21(3)4)19(23)20-17-8-6-7-15(2)13-17/h6-13H,5,14H2,1-4H3,(H,20,23)
InChIKeyLDBIFZZLWIWGPS-UHFFFAOYSA-N
XLogP4.28
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.50
LogP ≤ 54.28
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

3-(3-chloro-4-fluorophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-ethylthiourea
CID 8600203
1-benzyl-1-[[4-(dimethylamino)phenyl]methyl]-3-(3-methoxyphenyl)thiourea
CID 3656615
1-benzyl-1-(2-hydroxyethyl)-3-(3-methylphenyl)thiourea
CID 7942645
1-benzyl-1-ethyl-3-phenylthiourea
CID 3561753
1-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-[4-(trifluoromethoxy)phenyl]thiourea
CID 8600211
1-benzyl-3-(4-bromophenyl)-1-[[4-(dimethylamino)phenyl]methyl]thiourea
CID 4294910
1,1-diethyl-3-(3-ethylphenyl)thiourea
CID 43384839
2-[[4-(dimethylamino)phenyl]methyl]-1-(3-methylphenyl)guanidine
CID 111033118
1-[[4-(dimethylamino)phenyl]methyl]-3-(3-methoxyphenyl)-1-(pyridin-2-ylmethyl)thiourea
CID 4150044
1-[[4-(dimethylamino)phenyl]methyl]-1-(4-methoxyphenyl)-3-(3-methylphenyl)urea
CID 42706243
1-(N-benzylanilino)-3-(3-methylphenyl)thiourea
CID 8625167
1-[[4-(dimethylamino)phenyl]methyl]-1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]thiourea
CID 2796659

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(3-methylphenyl)thiourea?
The IUPAC name of 1-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(3-methylphenyl)thiourea (CID 8600195) is 1-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(3-methylphenyl)thiourea.
What is the SMILES notation for 1-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(3-methylphenyl)thiourea?
The canonical SMILES for 1-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(3-methylphenyl)thiourea is CCN(Cc1ccc(N(C)C)cc1)C(=S)Nc1cccc(C)c1.
What is the InChIKey of 1-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(3-methylphenyl)thiourea?
The InChIKey is LDBIFZZLWIWGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3S/c1-5-22(14-16-9-11-18(12-10-16)21(3)4)19(23)20-17-8-6-7-15(2)13-17/h6-13H,5,14H2,1-4H3,(H,20,23).
What are the key properties of 1-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(3-methylphenyl)thiourea?
1-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(3-methylphenyl)thiourea has a molecular weight of 327.50 g/mol, XLogP of 4.28, 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-ethyl-3-(3-methylphenyl)thiourea is sourced from PubChem (CID 8600195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).