1-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-1-[2-(dimethylamino)ethyl]-3-(4-methoxyphenyl)thiourea

C26H33N5O3S2 — CID 42824552

IUPAC1-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-1-[2-(dimethylamino)ethyl]-3-(4-methoxyphenyl)thiourea
SMILESC=CCn1c(CN(CCN(C)C)C(=S)Nc2ccc(OC)cc2)cnc1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C26H33N5O3S2/c1-5-15-31-23(18-27-26(31)36(32,33)20-21-9-7-6-8-10-21)19-30(17-16-29(2)3)25(35)28-22-11-13-24(34-4)14-12-22/h5-14,18H,1,15-17,19-20H2,2-4H3,(H,28,35)
InChIKeyXKKCXFNEOYZCOW-UHFFFAOYSA-N
MW527.72 g/mol
LogP3.81
Rot. Bonds12

About 1-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-1-[2-(dimethylamino)ethyl]-3-(4-methoxyphenyl)thiourea

1-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-1-[2-(dimethylamino)ethyl]-3-(4-methoxyphenyl)thiourea (PubChem CID 42824552) has the molecular formula C26H33N5O3S2 and a molecular weight of 527.72 g/mol. Its IUPAC name is 1-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-1-[2-(dimethylamino)ethyl]-3-(4-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-1-[2-(dimethylamino)ethyl]-3-(4-methoxyphenyl)thiourea
PubChem CID42824552
Molecular FormulaC26H33N5O3S2
Molecular Weight527.72 g/mol
Exact Mass527.20
IUPAC Name1-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-1-[2-(dimethylamino)ethyl]-3-(4-methoxyphenyl)thiourea
SMILESC=CCn1c(CN(CCN(C)C)C(=S)Nc2ccc(OC)cc2)cnc1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C26H33N5O3S2/c1-5-15-31-23(18-27-26(31)36(32,33)20-21-9-7-6-8-10-21)19-30(17-16-29(2)3)25(35)28-22-11-13-24(34-4)14-12-22/h5-14,18H,1,15-17,19-20H2,2-4H3,(H,28,35)
InChIKeyXKKCXFNEOYZCOW-UHFFFAOYSA-N
XLogP3.81
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.72
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-1-[2-(dimethylamino)ethyl]-3-(4-methoxyphenyl)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

N-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-N-[2-(dimethylamino)ethyl]-2-methoxyacetamide
CID 83283057
3-(4-methoxyphenyl)-1,1-bis(prop-2-enyl)thiourea
CID 2362157
N-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-N-(2-morpholin-4-ylethyl)-1,3-benzodioxole-5-carboxamide
CID 42824494
1-[2-(dimethylamino)ethyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylthiourea
CID 1138312
1-[2-(1H-benzimidazol-2-yl)ethyl]-1-benzyl-3-(4-methoxyphenyl)thiourea
CID 3869629
1-[[3-benzyl-2-[(4-fluorophenyl)methylsulfonyl]imidazol-4-yl]methyl]-3-ethyl-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 93148248
(2R)-3-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl-methylamino]propane-1,2-diol
CID 42529111
1-benzyl-3-[4-(difluoromethoxy)phenyl]-1-[3-(dimethylamino)propyl]thiourea
CID 2531961
2-[[5-(benzylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 126363914
1-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1138315
1-benzyl-3-(4-chlorophenyl)-1-(2-methoxyethyl)thiourea
CID 2521922
1-[(1R)-1-(4-methoxyphenyl)-2-phenylethyl]-1-methyl-3-phenylthiourea
CID 7328313

Frequently Asked Questions

What is the IUPAC name of 1-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-1-[2-(dimethylamino)ethyl]-3-(4-methoxyphenyl)thiourea?
The IUPAC name of 1-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-1-[2-(dimethylamino)ethyl]-3-(4-methoxyphenyl)thiourea (CID 42824552) is 1-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-1-[2-(dimethylamino)ethyl]-3-(4-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-1-[2-(dimethylamino)ethyl]-3-(4-methoxyphenyl)thiourea?
The canonical SMILES for 1-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-1-[2-(dimethylamino)ethyl]-3-(4-methoxyphenyl)thiourea is C=CCn1c(CN(CCN(C)C)C(=S)Nc2ccc(OC)cc2)cnc1S(=O)(=O)Cc1ccccc1.
What is the InChIKey of 1-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-1-[2-(dimethylamino)ethyl]-3-(4-methoxyphenyl)thiourea?
The InChIKey is XKKCXFNEOYZCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O3S2/c1-5-15-31-23(18-27-26(31)36(32,33)20-21-9-7-6-8-10-21)19-30(17-16-29(2)3)25(35)28-22-11-13-24(34-4)14-12-22/h5-14,18H,1,15-17,19-20H2,2-4H3,(H,28,35).
What are the key properties of 1-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-1-[2-(dimethylamino)ethyl]-3-(4-methoxyphenyl)thiourea?
1-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-1-[2-(dimethylamino)ethyl]-3-(4-methoxyphenyl)thiourea has a molecular weight of 527.72 g/mol, XLogP of 3.81, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-1-[2-(dimethylamino)ethyl]-3-(4-methoxyphenyl)thiourea is sourced from PubChem (CID 42824552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).