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

C21H26ClN3O4S — CID 4084114

IUPAC1-(3-chloro-2-methylphenyl)-3-[(3,4,5-triethoxybenzoyl)amino]thiourea
SMILESCCOc1cc(C(=O)NNC(=S)Nc2cccc(Cl)c2C)cc(OCC)c1OCC
InChIInChI=1S/C21H26ClN3O4S/c1-5-27-17-11-14(12-18(28-6-2)19(17)29-7-3)20(26)24-25-21(30)23-16-10-8-9-15(22)13(16)4/h8-12H,5-7H2,1-4H3,(H,24,26)(H2,23,25,30)
InChIKeyYRXZMWJHCOHSEM-UHFFFAOYSA-N
MW451.98 g/mol
LogP4.48
Rot. Bonds8

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

1-(3-chloro-2-methylphenyl)-3-[(3,4,5-triethoxybenzoyl)amino]thiourea (PubChem CID 4084114) has the molecular formula C21H26ClN3O4S and a molecular weight of 451.98 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-3-[(3,4,5-triethoxybenzoyl)amino]thiourea.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-3-[(3,4,5-triethoxybenzoyl)amino]thiourea
PubChem CID4084114
Molecular FormulaC21H26ClN3O4S
Molecular Weight451.98 g/mol
Exact Mass451.13
IUPAC Name1-(3-chloro-2-methylphenyl)-3-[(3,4,5-triethoxybenzoyl)amino]thiourea
SMILESCCOc1cc(C(=O)NNC(=S)Nc2cccc(Cl)c2C)cc(OCC)c1OCC
InChIInChI=1S/C21H26ClN3O4S/c1-5-27-17-11-14(12-18(28-6-2)19(17)29-7-3)20(26)24-25-21(30)23-16-10-8-9-15(22)13(16)4/h8-12H,5-7H2,1-4H3,(H,24,26)(H2,23,25,30)
InChIKeyYRXZMWJHCOHSEM-UHFFFAOYSA-N
XLogP4.48
TPSA80.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.98
LogP ≤ 54.48
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-(2,5-dimethylphenyl)-3-[(3,4,5-triethoxybenzoyl)amino]thiourea
CID 1494458
3-chloro-N-(3-chloro-2-methylphenyl)-5-ethoxy-4-methoxybenzamide
CID 4557659
N'-(2-chlorobenzoyl)-3,4,5-triethoxybenzohydrazide
CID 7964784
N-(2,3-dimethylphenyl)-3,4,5-triethoxybenzamide
CID 1219709
3-chloro-N-(3-chloro-2-methylphenyl)-4-ethoxybenzamide
CID 886779
ethyl 4-[[(3,4,5-triethoxybenzoyl)amino]carbamothioylamino]benzoate
CID 4282822
N-[(3-chloro-2-methylphenyl)carbamothioyl]-4-ethoxy-3-nitrobenzamide
CID 1339515
N-(3-chloro-2-methylphenyl)-4-[2-(4-ethoxybenzoyl)hydrazinyl]-4-oxobutanamide
CID 4948709
N-(3-chloro-2-methylphenyl)-2-ethoxybenzamide
CID 723566
3,4,5-triethoxy-N-[(2-methoxyphenyl)carbamothioyl]benzamide
CID 1048249
N-[(3-chloro-2-methylphenyl)carbamothioyl]-3,5-dimethylbenzamide
CID 918712
N-(3-chloro-2-methylphenyl)-N'-(2-ethoxyphenyl)propanediamide
CID 108955086

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-3-[(3,4,5-triethoxybenzoyl)amino]thiourea?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-3-[(3,4,5-triethoxybenzoyl)amino]thiourea (CID 4084114) is 1-(3-chloro-2-methylphenyl)-3-[(3,4,5-triethoxybenzoyl)amino]thiourea.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-3-[(3,4,5-triethoxybenzoyl)amino]thiourea?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-3-[(3,4,5-triethoxybenzoyl)amino]thiourea is CCOc1cc(C(=O)NNC(=S)Nc2cccc(Cl)c2C)cc(OCC)c1OCC.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-3-[(3,4,5-triethoxybenzoyl)amino]thiourea?
The InChIKey is YRXZMWJHCOHSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O4S/c1-5-27-17-11-14(12-18(28-6-2)19(17)29-7-3)20(26)24-25-21(30)23-16-10-8-9-15(22)13(16)4/h8-12H,5-7H2,1-4H3,(H,24,26)(H2,23,25,30).
What are the key properties of 1-(3-chloro-2-methylphenyl)-3-[(3,4,5-triethoxybenzoyl)amino]thiourea?
1-(3-chloro-2-methylphenyl)-3-[(3,4,5-triethoxybenzoyl)amino]thiourea has a molecular weight of 451.98 g/mol, XLogP of 4.48, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)-3-[(3,4,5-triethoxybenzoyl)amino]thiourea is sourced from PubChem (CID 4084114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).