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

C22H29N3O4S — CID 1494458

IUPAC1-(2,5-dimethylphenyl)-3-[(3,4,5-triethoxybenzoyl)amino]thiourea
SMILESCCOc1cc(C(=O)NNC(=S)Nc2cc(C)ccc2C)cc(OCC)c1OCC
InChIInChI=1S/C22H29N3O4S/c1-6-27-18-12-16(13-19(28-7-2)20(18)29-8-3)21(26)24-25-22(30)23-17-11-14(4)9-10-15(17)5/h9-13H,6-8H2,1-5H3,(H,24,26)(H2,23,25,30)
InChIKeyZKVYPYYJPIKKII-UHFFFAOYSA-N
MW431.56 g/mol
LogP4.13
Rot. Bonds8

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

1-(2,5-dimethylphenyl)-3-[(3,4,5-triethoxybenzoyl)amino]thiourea (PubChem CID 1494458) has the molecular formula C22H29N3O4S and a molecular weight of 431.56 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-3-[(3,4,5-triethoxybenzoyl)amino]thiourea.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-3-[(3,4,5-triethoxybenzoyl)amino]thiourea
PubChem CID1494458
Molecular FormulaC22H29N3O4S
Molecular Weight431.56 g/mol
Exact Mass431.19
IUPAC Name1-(2,5-dimethylphenyl)-3-[(3,4,5-triethoxybenzoyl)amino]thiourea
SMILESCCOc1cc(C(=O)NNC(=S)Nc2cc(C)ccc2C)cc(OCC)c1OCC
InChIInChI=1S/C22H29N3O4S/c1-6-27-18-12-16(13-19(28-7-2)20(18)29-8-3)21(26)24-25-22(30)23-17-11-14(4)9-10-15(17)5/h9-13H,6-8H2,1-5H3,(H,24,26)(H2,23,25,30)
InChIKeyZKVYPYYJPIKKII-UHFFFAOYSA-N
XLogP4.13
TPSA80.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 54.13
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-chloro-2-methylphenyl)-3-[(3,4,5-triethoxybenzoyl)amino]thiourea
CID 4084114
1-(2,5-dimethylphenyl)-3-[(4-methoxybenzoyl)amino]thiourea
CID 8001075
ethyl 4-[[(3,4,5-triethoxybenzoyl)amino]carbamothioylamino]benzoate
CID 4282822
N-[(2,5-dimethylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 1139114
N-(5-amino-2-methylphenyl)-3,4,5-triethoxybenzamide;hydrochloride
CID 120569013
1-(2-phenylethyl)-3-[(3,4,5-triethoxybenzoyl)amino]thiourea
CID 4562245
3,4,5-triethoxy-N-(2-fluoro-4-methylphenyl)benzamide
CID 26663505
N-[4-[[(3,4,5-triethoxybenzoyl)amino]carbamoyl]phenyl]acetamide
CID 26798129
1-(2,5-dimethylphenyl)-3-[(5-propan-2-ylthiophene-3-carbonyl)amino]thiourea
CID 843881
1-[(4-ethoxy-3,5-dimethoxybenzoyl)amino]-3-methylthiourea
CID 10448291
3,4,5-triethoxy-N-[(2-methoxyphenyl)carbamothioyl]benzamide
CID 1048249
3,4,5-triethoxy-N-[1-(4-methylphenyl)propylideneamino]benzamide
CID 4109578

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-3-[(3,4,5-triethoxybenzoyl)amino]thiourea?
The IUPAC name of 1-(2,5-dimethylphenyl)-3-[(3,4,5-triethoxybenzoyl)amino]thiourea (CID 1494458) is 1-(2,5-dimethylphenyl)-3-[(3,4,5-triethoxybenzoyl)amino]thiourea.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-3-[(3,4,5-triethoxybenzoyl)amino]thiourea?
The canonical SMILES for 1-(2,5-dimethylphenyl)-3-[(3,4,5-triethoxybenzoyl)amino]thiourea is CCOc1cc(C(=O)NNC(=S)Nc2cc(C)ccc2C)cc(OCC)c1OCC.
What is the InChIKey of 1-(2,5-dimethylphenyl)-3-[(3,4,5-triethoxybenzoyl)amino]thiourea?
The InChIKey is ZKVYPYYJPIKKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4S/c1-6-27-18-12-16(13-19(28-7-2)20(18)29-8-3)21(26)24-25-22(30)23-17-11-14(4)9-10-15(17)5/h9-13H,6-8H2,1-5H3,(H,24,26)(H2,23,25,30).
What are the key properties of 1-(2,5-dimethylphenyl)-3-[(3,4,5-triethoxybenzoyl)amino]thiourea?
1-(2,5-dimethylphenyl)-3-[(3,4,5-triethoxybenzoyl)amino]thiourea has a molecular weight of 431.56 g/mol, XLogP of 4.13, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-3-[(3,4,5-triethoxybenzoyl)amino]thiourea is sourced from PubChem (CID 1494458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).