1-(2-phenylethyl)-3-[(3,4,5-triethoxybenzoyl)amino]thiourea

C22H29N3O4S — CID 4562245

IUPAC1-(2-phenylethyl)-3-[(3,4,5-triethoxybenzoyl)amino]thiourea
SMILESCCOc1cc(C(=O)NNC(=S)NCCc2ccccc2)cc(OCC)c1OCC
InChIInChI=1S/C22H29N3O4S/c1-4-27-18-14-17(15-19(28-5-2)20(18)29-6-3)21(26)24-25-22(30)23-13-12-16-10-8-7-9-11-16/h7-11,14-15H,4-6,12-13H2,1-3H3,(H,24,26)(H2,23,25,30)
InChIKeyLIIIZBMTLIGAAS-UHFFFAOYSA-N
MW431.56 g/mol
LogP3.23
Rot. Bonds10

About 1-(2-phenylethyl)-3-[(3,4,5-triethoxybenzoyl)amino]thiourea

1-(2-phenylethyl)-3-[(3,4,5-triethoxybenzoyl)amino]thiourea (PubChem CID 4562245) has the molecular formula C22H29N3O4S and a molecular weight of 431.56 g/mol. Its IUPAC name is 1-(2-phenylethyl)-3-[(3,4,5-triethoxybenzoyl)amino]thiourea.

Molecular Properties

Compound Name1-(2-phenylethyl)-3-[(3,4,5-triethoxybenzoyl)amino]thiourea
PubChem CID4562245
Molecular FormulaC22H29N3O4S
Molecular Weight431.56 g/mol
Exact Mass431.19
IUPAC Name1-(2-phenylethyl)-3-[(3,4,5-triethoxybenzoyl)amino]thiourea
SMILESCCOc1cc(C(=O)NNC(=S)NCCc2ccccc2)cc(OCC)c1OCC
InChIInChI=1S/C22H29N3O4S/c1-4-27-18-14-17(15-19(28-5-2)20(18)29-6-3)21(26)24-25-22(30)23-13-12-16-10-8-7-9-11-16/h7-11,14-15H,4-6,12-13H2,1-3H3,(H,24,26)(H2,23,25,30)
InChIKeyLIIIZBMTLIGAAS-UHFFFAOYSA-N
XLogP3.23
TPSA80.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[[3-[(4-ethoxyphenyl)sulfonylamino]benzoyl]amino]-3-(2-phenylethyl)thiourea
CID 4847637
N-[4-[[(3,4,5-triethoxybenzoyl)amino]carbamoyl]phenyl]benzamide
CID 24658864
1-[[4-(4-chlorophenyl)sulfonylbenzoyl]amino]-3-(2-phenylethyl)thiourea
CID 11145179
1-(2,5-dimethylphenyl)-3-[(3,4,5-triethoxybenzoyl)amino]thiourea
CID 1494458
N'-(2-chlorobenzoyl)-3,4,5-triethoxybenzohydrazide
CID 7964784
3,4,5-triethoxy-N-[2-(furan-3-yl)ethyl]benzamide
CID 90558366
ethyl 4-[[(3,4,5-triethoxybenzoyl)amino]carbamothioylamino]benzoate
CID 4282822
1-[[(2S)-oxolan-2-yl]methyl]-3-[(3,4,5-triethoxybenzoyl)amino]thiourea
CID 27000622
1-(3-chloro-2-methylphenyl)-3-[(3,4,5-triethoxybenzoyl)amino]thiourea
CID 4084114
1-[(4-ethoxy-3,5-dimethoxybenzoyl)amino]-3-methylthiourea
CID 10448291
1-[[4-chloro-3-(diethylsulfamoyl)benzoyl]amino]-3-(2-phenylethyl)thiourea
CID 26838157
3,4,5-triethoxy-N-(2-phenylsulfanylethyl)benzamide
CID 27677815

Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylethyl)-3-[(3,4,5-triethoxybenzoyl)amino]thiourea?
The IUPAC name of 1-(2-phenylethyl)-3-[(3,4,5-triethoxybenzoyl)amino]thiourea (CID 4562245) is 1-(2-phenylethyl)-3-[(3,4,5-triethoxybenzoyl)amino]thiourea.
What is the SMILES notation for 1-(2-phenylethyl)-3-[(3,4,5-triethoxybenzoyl)amino]thiourea?
The canonical SMILES for 1-(2-phenylethyl)-3-[(3,4,5-triethoxybenzoyl)amino]thiourea is CCOc1cc(C(=O)NNC(=S)NCCc2ccccc2)cc(OCC)c1OCC.
What is the InChIKey of 1-(2-phenylethyl)-3-[(3,4,5-triethoxybenzoyl)amino]thiourea?
The InChIKey is LIIIZBMTLIGAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4S/c1-4-27-18-14-17(15-19(28-5-2)20(18)29-6-3)21(26)24-25-22(30)23-13-12-16-10-8-7-9-11-16/h7-11,14-15H,4-6,12-13H2,1-3H3,(H,24,26)(H2,23,25,30).
What are the key properties of 1-(2-phenylethyl)-3-[(3,4,5-triethoxybenzoyl)amino]thiourea?
1-(2-phenylethyl)-3-[(3,4,5-triethoxybenzoyl)amino]thiourea has a molecular weight of 431.56 g/mol, XLogP of 3.23, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylethyl)-3-[(3,4,5-triethoxybenzoyl)amino]thiourea is sourced from PubChem (CID 4562245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).