1-[(4-ethoxy-3,5-dimethoxybenzoyl)amino]-3-methylthiourea

C13H19N3O4S — CID 10448291

IUPAC1-[(4-ethoxy-3,5-dimethoxybenzoyl)amino]-3-methylthiourea
SMILESCCOc1c(OC)cc(C(=O)NNC(=S)NC)cc1OC
InChIInChI=1S/C13H19N3O4S/c1-5-20-11-9(18-3)6-8(7-10(11)19-4)12(17)15-16-13(21)14-2/h6-7H,5H2,1-4H3,(H,15,17)(H2,14,16,21)
InChIKeyUYQYFYFLWGVNEE-UHFFFAOYSA-N
MW313.38 g/mol
LogP0.84
Rot. Bonds5

About 1-[(4-ethoxy-3,5-dimethoxybenzoyl)amino]-3-methylthiourea

1-[(4-ethoxy-3,5-dimethoxybenzoyl)amino]-3-methylthiourea (PubChem CID 10448291) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is 1-[(4-ethoxy-3,5-dimethoxybenzoyl)amino]-3-methylthiourea.

Molecular Properties

Compound Name1-[(4-ethoxy-3,5-dimethoxybenzoyl)amino]-3-methylthiourea
PubChem CID10448291
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name1-[(4-ethoxy-3,5-dimethoxybenzoyl)amino]-3-methylthiourea
SMILESCCOc1c(OC)cc(C(=O)NNC(=S)NC)cc1OC
InChIInChI=1S/C13H19N3O4S/c1-5-20-11-9(18-3)6-8(7-10(11)19-4)12(17)15-16-13(21)14-2/h6-7H,5H2,1-4H3,(H,15,17)(H2,14,16,21)
InChIKeyUYQYFYFLWGVNEE-UHFFFAOYSA-N
XLogP0.84
TPSA80.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 50.84
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

3,4,5-triethoxy-N'-(3-ethoxy-4-methoxybenzoyl)benzohydrazide
CID 24537475
ethyl 4-[[(3,4,5-triethoxybenzoyl)amino]carbamothioylamino]benzoate
CID 4282822
1-(2,5-dimethylphenyl)-3-[(3,4,5-triethoxybenzoyl)amino]thiourea
CID 1494458
3,4,5-triethoxy-N'-[3-(2-methoxyphenyl)propanoyl]benzohydrazide
CID 26798030
1-(2-phenylethyl)-3-[(3,4,5-triethoxybenzoyl)amino]thiourea
CID 4562245
N'-(2-ethoxybenzoyl)-3,4,5-trimethoxybenzohydrazide
CID 4926525
N-[[(3,4-dimethoxybenzoyl)amino]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 3523041
N'-(4-butoxy-3-methoxybenzoyl)-3,4,5-triethoxybenzohydrazide
CID 25442347
N'-[2-(3,4-dimethoxyphenyl)acetyl]-3,4,5-triethoxybenzohydrazide
CID 34250355
1-N',9-N'-bis(3,4,5-trimethoxybenzoyl)nonanedihydrazide
CID 3801032
3,4,5-triethoxy-N-[(2-methoxyphenyl)carbamothioyl]benzamide
CID 1048249
N'-acetyl-3,4,5-trimethoxybenzohydrazide
CID 913637

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethoxy-3,5-dimethoxybenzoyl)amino]-3-methylthiourea?
The IUPAC name of 1-[(4-ethoxy-3,5-dimethoxybenzoyl)amino]-3-methylthiourea (CID 10448291) is 1-[(4-ethoxy-3,5-dimethoxybenzoyl)amino]-3-methylthiourea.
What is the SMILES notation for 1-[(4-ethoxy-3,5-dimethoxybenzoyl)amino]-3-methylthiourea?
The canonical SMILES for 1-[(4-ethoxy-3,5-dimethoxybenzoyl)amino]-3-methylthiourea is CCOc1c(OC)cc(C(=O)NNC(=S)NC)cc1OC.
What is the InChIKey of 1-[(4-ethoxy-3,5-dimethoxybenzoyl)amino]-3-methylthiourea?
The InChIKey is UYQYFYFLWGVNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-5-20-11-9(18-3)6-8(7-10(11)19-4)12(17)15-16-13(21)14-2/h6-7H,5H2,1-4H3,(H,15,17)(H2,14,16,21).
What are the key properties of 1-[(4-ethoxy-3,5-dimethoxybenzoyl)amino]-3-methylthiourea?
1-[(4-ethoxy-3,5-dimethoxybenzoyl)amino]-3-methylthiourea has a molecular weight of 313.38 g/mol, XLogP of 0.84, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethoxy-3,5-dimethoxybenzoyl)amino]-3-methylthiourea is sourced from PubChem (CID 10448291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).