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

C22H25N3O2S — CID 1256804

IUPAC1-[[4-(dimethylamino)phenyl]methyl]-1-(furan-2-ylmethyl)-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)N(Cc2ccc(N(C)C)cc2)Cc2ccco2)cc1
InChIInChI=1S/C22H25N3O2S/c1-24(2)19-10-6-17(7-11-19)15-25(16-21-5-4-14-27-21)22(28)23-18-8-12-20(26-3)13-9-18/h4-14H,15-16H2,1-3H3,(H,23,28)
InChIKeyIILLRBCLHJABSA-UHFFFAOYSA-N
MW395.53 g/mol
LogP4.75
Rot. Bonds7

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

1-[[4-(dimethylamino)phenyl]methyl]-1-(furan-2-ylmethyl)-3-(4-methoxyphenyl)thiourea (PubChem CID 1256804) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is 1-[[4-(dimethylamino)phenyl]methyl]-1-(furan-2-ylmethyl)-3-(4-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[[4-(dimethylamino)phenyl]methyl]-1-(furan-2-ylmethyl)-3-(4-methoxyphenyl)thiourea
PubChem CID1256804
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC Name1-[[4-(dimethylamino)phenyl]methyl]-1-(furan-2-ylmethyl)-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)N(Cc2ccc(N(C)C)cc2)Cc2ccco2)cc1
InChIInChI=1S/C22H25N3O2S/c1-24(2)19-10-6-17(7-11-19)15-25(16-21-5-4-14-27-21)22(28)23-18-8-12-20(26-3)13-9-18/h4-14H,15-16H2,1-3H3,(H,23,28)
InChIKeyIILLRBCLHJABSA-UHFFFAOYSA-N
XLogP4.75
TPSA40.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 54.75
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'}

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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
N-(3-acetylphenyl)-N'-(2-furylmethyl)thiourea
CID 970276
4-({[(2-Furylmethyl)amino]carbonothioyl}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]-1-(furan-2-ylmethyl)-3-(4-methoxyphenyl)thiourea?
The IUPAC name of 1-[[4-(dimethylamino)phenyl]methyl]-1-(furan-2-ylmethyl)-3-(4-methoxyphenyl)thiourea (CID 1256804) is 1-[[4-(dimethylamino)phenyl]methyl]-1-(furan-2-ylmethyl)-3-(4-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[[4-(dimethylamino)phenyl]methyl]-1-(furan-2-ylmethyl)-3-(4-methoxyphenyl)thiourea?
The canonical SMILES for 1-[[4-(dimethylamino)phenyl]methyl]-1-(furan-2-ylmethyl)-3-(4-methoxyphenyl)thiourea is COc1ccc(NC(=S)N(Cc2ccc(N(C)C)cc2)Cc2ccco2)cc1.
What is the InChIKey of 1-[[4-(dimethylamino)phenyl]methyl]-1-(furan-2-ylmethyl)-3-(4-methoxyphenyl)thiourea?
The InChIKey is IILLRBCLHJABSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-24(2)19-10-6-17(7-11-19)15-25(16-21-5-4-14-27-21)22(28)23-18-8-12-20(26-3)13-9-18/h4-14H,15-16H2,1-3H3,(H,23,28).
What are the key properties of 1-[[4-(dimethylamino)phenyl]methyl]-1-(furan-2-ylmethyl)-3-(4-methoxyphenyl)thiourea?
1-[[4-(dimethylamino)phenyl]methyl]-1-(furan-2-ylmethyl)-3-(4-methoxyphenyl)thiourea has a molecular weight of 395.53 g/mol, XLogP of 4.75, 7 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]-1-(furan-2-ylmethyl)-3-(4-methoxyphenyl)thiourea is sourced from PubChem (CID 1256804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).