1-[2-(2,5-dimethoxyphenyl)ethyl]-3-[(4-phenylphenyl)sulfonylamino]thiourea

C23H25N3O4S2 — CID 3860355

IUPAC1-[2-(2,5-dimethoxyphenyl)ethyl]-3-[(4-phenylphenyl)sulfonylamino]thiourea
SMILESCOc1ccc(OC)c(CCNC(=S)NNS(=O)(=O)c2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C23H25N3O4S2/c1-29-20-10-13-22(30-2)19(16-20)14-15-24-23(31)25-26-32(27,28)21-11-8-18(9-12-21)17-6-4-3-5-7-17/h3-13,16,26H,14-15H2,1-2H3,(H2,24,25,31)
InChIKeyNPVYWVFRMQIJFP-UHFFFAOYSA-N
MW471.60 g/mol
LogP3.27
Rot. Bonds9

About 1-[2-(2,5-dimethoxyphenyl)ethyl]-3-[(4-phenylphenyl)sulfonylamino]thiourea

1-[2-(2,5-dimethoxyphenyl)ethyl]-3-[(4-phenylphenyl)sulfonylamino]thiourea (PubChem CID 3860355) has the molecular formula C23H25N3O4S2 and a molecular weight of 471.60 g/mol. Its IUPAC name is 1-[2-(2,5-dimethoxyphenyl)ethyl]-3-[(4-phenylphenyl)sulfonylamino]thiourea.

Molecular Properties

Compound Name1-[2-(2,5-dimethoxyphenyl)ethyl]-3-[(4-phenylphenyl)sulfonylamino]thiourea
PubChem CID3860355
Molecular FormulaC23H25N3O4S2
Molecular Weight471.60 g/mol
Exact Mass471.13
IUPAC Name1-[2-(2,5-dimethoxyphenyl)ethyl]-3-[(4-phenylphenyl)sulfonylamino]thiourea
SMILESCOc1ccc(OC)c(CCNC(=S)NNS(=O)(=O)c2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C23H25N3O4S2/c1-29-20-10-13-22(30-2)19(16-20)14-15-24-23(31)25-26-32(27,28)21-11-8-18(9-12-21)17-6-4-3-5-7-17/h3-13,16,26H,14-15H2,1-2H3,(H2,24,25,31)
InChIKeyNPVYWVFRMQIJFP-UHFFFAOYSA-N
XLogP3.27
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anisol_A(5)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2-chlorophenyl)ethyl]-3-[2-(2,5-dimethoxyphenyl)ethyl]thiourea
CID 11188130
N-[2-(2,5-dimethoxyphenyl)ethyl]-2,2-diphenylacetamide
CID 22742653
(2S)-2-amino-N-[2-(2,5-dimethoxyphenyl)ethyl]-3-phenylpropanamide
CID 22691311
1-[5-(diethylsulfamoyl)-2-methoxyphenyl]-3-(2-phenylethyl)thiourea
CID 7939337
N-[2-(2-chloro-4-methoxyphenyl)ethyl]benzenesulfonamide
CID 110789779
N'-(2,5-dimethoxyphenyl)-N-[2-(2-methoxyphenyl)ethyl]oxamide
CID 44995669
1-[2-(2-methoxyphenyl)ethyl]-3-(4-methylphenyl)sulfonylurea
CID 110754998
3-amino-N-[2-(2,5-dimethoxyphenyl)ethyl]-2-methyl-3-phenylpropanamide
CID 119705610
1-[2-(2,4-dimethoxyphenyl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]urea
CID 110408905
N'-(4-ethoxyphenyl)sulfonyl-2-(2-methoxyphenyl)acetohydrazide
CID 7974521
2-(2,5-dimethoxyphenyl)-N-[(2-methoxyphenyl)methyl]ethanamine;hydrochloride
CID 121230760
N-[2-(5-fluoro-2-methoxyphenyl)ethyl]benzenesulfonamide
CID 110787683

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,5-dimethoxyphenyl)ethyl]-3-[(4-phenylphenyl)sulfonylamino]thiourea?
The IUPAC name of 1-[2-(2,5-dimethoxyphenyl)ethyl]-3-[(4-phenylphenyl)sulfonylamino]thiourea (CID 3860355) is 1-[2-(2,5-dimethoxyphenyl)ethyl]-3-[(4-phenylphenyl)sulfonylamino]thiourea.
What is the SMILES notation for 1-[2-(2,5-dimethoxyphenyl)ethyl]-3-[(4-phenylphenyl)sulfonylamino]thiourea?
The canonical SMILES for 1-[2-(2,5-dimethoxyphenyl)ethyl]-3-[(4-phenylphenyl)sulfonylamino]thiourea is COc1ccc(OC)c(CCNC(=S)NNS(=O)(=O)c2ccc(-c3ccccc3)cc2)c1.
What is the InChIKey of 1-[2-(2,5-dimethoxyphenyl)ethyl]-3-[(4-phenylphenyl)sulfonylamino]thiourea?
The InChIKey is NPVYWVFRMQIJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4S2/c1-29-20-10-13-22(30-2)19(16-20)14-15-24-23(31)25-26-32(27,28)21-11-8-18(9-12-21)17-6-4-3-5-7-17/h3-13,16,26H,14-15H2,1-2H3,(H2,24,25,31).
What are the key properties of 1-[2-(2,5-dimethoxyphenyl)ethyl]-3-[(4-phenylphenyl)sulfonylamino]thiourea?
1-[2-(2,5-dimethoxyphenyl)ethyl]-3-[(4-phenylphenyl)sulfonylamino]thiourea has a molecular weight of 471.60 g/mol, XLogP of 3.27, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,5-dimethoxyphenyl)ethyl]-3-[(4-phenylphenyl)sulfonylamino]thiourea is sourced from PubChem (CID 3860355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).