1-[[4-(dimethylamino)phenyl]methyl]-3-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)thiourea

C23H27N3O2S — CID 1237579

IUPAC1-[[4-(dimethylamino)phenyl]methyl]-3-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)thiourea
SMILESCCOc1ccc(NC(=S)N(Cc2ccc(N(C)C)cc2)Cc2ccco2)cc1
InChIInChI=1S/C23H27N3O2S/c1-4-27-21-13-9-19(10-14-21)24-23(29)26(17-22-6-5-15-28-22)16-18-7-11-20(12-8-18)25(2)3/h5-15H,4,16-17H2,1-3H3,(H,24,29)
InChIKeyVLMJJPHKBUTUFJ-UHFFFAOYSA-N
MW409.56 g/mol
LogP5.14
Rot. Bonds8

About 1-[[4-(dimethylamino)phenyl]methyl]-3-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)thiourea

1-[[4-(dimethylamino)phenyl]methyl]-3-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)thiourea (PubChem CID 1237579) has the molecular formula C23H27N3O2S and a molecular weight of 409.56 g/mol. Its IUPAC name is 1-[[4-(dimethylamino)phenyl]methyl]-3-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[[4-(dimethylamino)phenyl]methyl]-3-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)thiourea
PubChem CID1237579
Molecular FormulaC23H27N3O2S
Molecular Weight409.56 g/mol
Exact Mass409.18
IUPAC Name1-[[4-(dimethylamino)phenyl]methyl]-3-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)thiourea
SMILESCCOc1ccc(NC(=S)N(Cc2ccc(N(C)C)cc2)Cc2ccco2)cc1
InChIInChI=1S/C23H27N3O2S/c1-4-27-21-13-9-19(10-14-21)24-23(29)26(17-22-6-5-15-28-22)16-18-7-11-20(12-8-18)25(2)3/h5-15H,4,16-17H2,1-3H3,(H,24,29)
InChIKeyVLMJJPHKBUTUFJ-UHFFFAOYSA-N
XLogP5.14
TPSA40.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.56
LogP ≤ 55.14
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-(dimethylamino)phenyl]methyl]-3-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(Furan-2-ylmethyl)-3-(2-methylphenyl)thiourea
CID 694026
1-Furfuryl-3-phenyl-2-thiourea
CID 689750
5-(2-Furanylmethyl)tetrahydro-1-phenyl-1,3,5-triazine-2(1H)-thione
CID 754478
5-(2-Furylmethyl)-1-(4-methylphenyl)-1,3,5-triazinane-2-thione
CID 3546592
1-(4-Acetylphenyl)-3-(furan-2-ylmethyl)thiourea
CID 863535
4-(cyclopropylcarbamothioylamino)-N-(4-ethoxyphenyl)benzamide
CID 2108618
N-(2-furylmethyl)-N'-[4-(4-morpholinylcarbonyl)phenyl]thiourea
CID 970217
1-(3-Acetylphenyl)-3-(furan-2-ylmethyl)thiourea
CID 970276
4-{[(Furan-2-ylmethyl)carbamothioyl]amino}benzamide
CID 971328
1-(2,4-Dimethylphenyl)-3-(furan-2-ylmethyl)thiourea
CID 2826692
N'-(2-ethyl-6-methylphenyl)-N-[1-(2-furyl)ethyl]-N-(2-methoxyethyl)thiourea
CID 3681425
N-(2-furylmethyl)-N-(4-methylbenzyl)-N'-(2-methylphenyl)thiourea
CID 4153840

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dimethylamino)phenyl]methyl]-3-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)thiourea?
The IUPAC name of 1-[[4-(dimethylamino)phenyl]methyl]-3-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)thiourea (CID 1237579) is 1-[[4-(dimethylamino)phenyl]methyl]-3-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[[4-(dimethylamino)phenyl]methyl]-3-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[[4-(dimethylamino)phenyl]methyl]-3-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)thiourea is CCOc1ccc(NC(=S)N(Cc2ccc(N(C)C)cc2)Cc2ccco2)cc1.
What is the InChIKey of 1-[[4-(dimethylamino)phenyl]methyl]-3-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)thiourea?
The InChIKey is VLMJJPHKBUTUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2S/c1-4-27-21-13-9-19(10-14-21)24-23(29)26(17-22-6-5-15-28-22)16-18-7-11-20(12-8-18)25(2)3/h5-15H,4,16-17H2,1-3H3,(H,24,29).
What are the key properties of 1-[[4-(dimethylamino)phenyl]methyl]-3-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)thiourea?
1-[[4-(dimethylamino)phenyl]methyl]-3-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)thiourea has a molecular weight of 409.56 g/mol, XLogP of 5.14, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(dimethylamino)phenyl]methyl]-3-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)thiourea is sourced from PubChem (CID 1237579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).