1-[[4-(diethylamino)phenyl]methyl]-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea

C27H33N3O2S — CID 4169463

IUPAC1-[[4-(diethylamino)phenyl]methyl]-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea
SMILESCCN(CC)c1ccc(CN(Cc2ccc(OC)cc2)C(=S)Nc2ccc(OC)cc2)cc1
InChIInChI=1S/C27H33N3O2S/c1-5-29(6-2)24-13-7-21(8-14-24)19-30(20-22-9-15-25(31-3)16-10-22)27(33)28-23-11-17-26(32-4)18-12-23/h7-18H,5-6,19-20H2,1-4H3,(H,28,33)
InChIKeyQTRKVNGMTCWARA-UHFFFAOYSA-N
MW463.65 g/mol
LogP5.95
Rot. Bonds10

About 1-[[4-(diethylamino)phenyl]methyl]-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea

1-[[4-(diethylamino)phenyl]methyl]-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea (PubChem CID 4169463) has the molecular formula C27H33N3O2S and a molecular weight of 463.65 g/mol. Its IUPAC name is 1-[[4-(diethylamino)phenyl]methyl]-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[[4-(diethylamino)phenyl]methyl]-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea
PubChem CID4169463
Molecular FormulaC27H33N3O2S
Molecular Weight463.65 g/mol
Exact Mass463.23
IUPAC Name1-[[4-(diethylamino)phenyl]methyl]-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea
SMILESCCN(CC)c1ccc(CN(Cc2ccc(OC)cc2)C(=S)Nc2ccc(OC)cc2)cc1
InChIInChI=1S/C27H33N3O2S/c1-5-29(6-2)24-13-7-21(8-14-24)19-30(20-22-9-15-25(31-3)16-10-22)27(33)28-23-11-17-26(32-4)18-12-23/h7-18H,5-6,19-20H2,1-4H3,(H,28,33)
InChIKeyQTRKVNGMTCWARA-UHFFFAOYSA-N
XLogP5.95
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.65
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

Analyze 1-[[4-(diethylamino)phenyl]methyl]-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea with MolForge

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Related Compounds

3-(4-chlorophenyl)-1,1-bis[(4-methoxyphenyl)methyl]thiourea
CID 4161356
3-(4-ethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(4-methylphenyl)methyl]thiourea
CID 4983571
3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea
CID 5201041
3-(4-methoxyphenyl)-1-[(4-methylphenyl)methyl]-1-propylthiourea
CID 9217139
1-[(2-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea
CID 4687198
1-[[4-(diethylamino)phenyl]methyl]-1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)thiourea
CID 4182676
3-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]-1-[(4-propan-2-ylphenyl)methyl]thiourea
CID 4173822
1-[(2,4-dichlorophenyl)methyl]-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea
CID 4104242
3-(4-ethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea
CID 3612435
1-[4-(diethylamino)phenyl]-3-(4-methoxyphenyl)urea
CID 108866363
1-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-[4-(trifluoromethoxy)phenyl]thiourea
CID 8600211
3-(2,6-dimethylphenyl)-1,1-bis[(4-methoxyphenyl)methyl]thiourea
CID 17369584

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(diethylamino)phenyl]methyl]-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea?
The IUPAC name of 1-[[4-(diethylamino)phenyl]methyl]-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea (CID 4169463) is 1-[[4-(diethylamino)phenyl]methyl]-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea.
What is the SMILES notation for 1-[[4-(diethylamino)phenyl]methyl]-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea?
The canonical SMILES for 1-[[4-(diethylamino)phenyl]methyl]-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea is CCN(CC)c1ccc(CN(Cc2ccc(OC)cc2)C(=S)Nc2ccc(OC)cc2)cc1.
What is the InChIKey of 1-[[4-(diethylamino)phenyl]methyl]-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea?
The InChIKey is QTRKVNGMTCWARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O2S/c1-5-29(6-2)24-13-7-21(8-14-24)19-30(20-22-9-15-25(31-3)16-10-22)27(33)28-23-11-17-26(32-4)18-12-23/h7-18H,5-6,19-20H2,1-4H3,(H,28,33).
What are the key properties of 1-[[4-(diethylamino)phenyl]methyl]-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea?
1-[[4-(diethylamino)phenyl]methyl]-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea has a molecular weight of 463.65 g/mol, XLogP of 5.95, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(diethylamino)phenyl]methyl]-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea is sourced from PubChem (CID 4169463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).