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

C24H29N3O2S — CID 4182676

IUPAC1-[[4-(diethylamino)phenyl]methyl]-1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)thiourea
SMILESCCN(CC)c1ccc(CN(Cc2ccco2)C(=S)Nc2cccc(OC)c2)cc1
InChIInChI=1S/C24H29N3O2S/c1-4-26(5-2)21-13-11-19(12-14-21)17-27(18-23-10-7-15-29-23)24(30)25-20-8-6-9-22(16-20)28-3/h6-16H,4-5,17-18H2,1-3H3,(H,25,30)
InChIKeyKGPLDAYEOHHRIB-UHFFFAOYSA-N
MW423.58 g/mol
LogP5.53
Rot. Bonds9

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

1-[[4-(diethylamino)phenyl]methyl]-1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)thiourea (PubChem CID 4182676) has the molecular formula C24H29N3O2S and a molecular weight of 423.58 g/mol. Its IUPAC name is 1-[[4-(diethylamino)phenyl]methyl]-1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[[4-(diethylamino)phenyl]methyl]-1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)thiourea
PubChem CID4182676
Molecular FormulaC24H29N3O2S
Molecular Weight423.58 g/mol
Exact Mass423.20
IUPAC Name1-[[4-(diethylamino)phenyl]methyl]-1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)thiourea
SMILESCCN(CC)c1ccc(CN(Cc2ccco2)C(=S)Nc2cccc(OC)c2)cc1
InChIInChI=1S/C24H29N3O2S/c1-4-26(5-2)21-13-11-19(12-14-21)17-27(18-23-10-7-15-29-23)24(30)25-20-8-6-9-22(16-20)28-3/h6-16H,4-5,17-18H2,1-3H3,(H,25,30)
InChIKeyKGPLDAYEOHHRIB-UHFFFAOYSA-N
XLogP5.53
TPSA40.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.58
LogP ≤ 55.53
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-[(4-chlorophenyl)methyl]-1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)thiourea
CID 4143601
1-[(3,4-dimethoxyphenyl)methyl]-1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)thiourea
CID 5161475
1-[[4-(diethylamino)phenyl]methyl]-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea
CID 4169463
1-[(4-tert-butylphenyl)methyl]-1-(furan-2-ylmethyl)-3-(4-methoxyphenyl)thiourea
CID 4061729
1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)-1-(2-piperidin-1-ium-1-ylethyl)thiourea
CID 4164305
1-benzyl-1-[[4-(dimethylamino)phenyl]methyl]-3-(3-methoxyphenyl)thiourea
CID 3656615
3-(3,4-dimethoxyphenyl)-1-[(4-fluorophenyl)methyl]-1-(furan-2-ylmethyl)thiourea
CID 1280841
1-benzyl-3-(3-methoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]thiourea
CID 4284600
3-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)-1-[(4-methylphenyl)methyl]thiourea
CID 4089065
1-[(3,4-dimethoxyphenyl)methyl]-1-(furan-2-ylmethyl)-3-(4-methylphenyl)thiourea
CID 17376956
3-(4-bromophenyl)-1-[(4-ethylphenyl)methyl]-1-(furan-2-ylmethyl)thiourea
CID 4592206
3-(4-ethoxyphenyl)-1,1-bis(furan-2-ylmethyl)thiourea
CID 4122094

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(diethylamino)phenyl]methyl]-1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)thiourea?
The IUPAC name of 1-[[4-(diethylamino)phenyl]methyl]-1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)thiourea (CID 4182676) is 1-[[4-(diethylamino)phenyl]methyl]-1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[[4-(diethylamino)phenyl]methyl]-1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)thiourea?
The canonical SMILES for 1-[[4-(diethylamino)phenyl]methyl]-1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)thiourea is CCN(CC)c1ccc(CN(Cc2ccco2)C(=S)Nc2cccc(OC)c2)cc1.
What is the InChIKey of 1-[[4-(diethylamino)phenyl]methyl]-1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)thiourea?
The InChIKey is KGPLDAYEOHHRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2S/c1-4-26(5-2)21-13-11-19(12-14-21)17-27(18-23-10-7-15-29-23)24(30)25-20-8-6-9-22(16-20)28-3/h6-16H,4-5,17-18H2,1-3H3,(H,25,30).
What are the key properties of 1-[[4-(diethylamino)phenyl]methyl]-1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)thiourea?
1-[[4-(diethylamino)phenyl]methyl]-1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)thiourea has a molecular weight of 423.58 g/mol, XLogP of 5.53, 9 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]-1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)thiourea is sourced from PubChem (CID 4182676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).