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

C19H23N3O4S — CID 7923424

IUPAC1-(2,3-dimethylphenyl)-3-[(2,3,4-trimethoxybenzoyl)amino]thiourea
SMILESCOc1ccc(C(=O)NNC(=S)Nc2cccc(C)c2C)c(OC)c1OC
InChIInChI=1S/C19H23N3O4S/c1-11-7-6-8-14(12(11)2)20-19(27)22-21-18(23)13-9-10-15(24-3)17(26-5)16(13)25-4/h6-10H,1-5H3,(H,21,23)(H2,20,22,27)
InChIKeyBFPNDBRPYYFOLL-UHFFFAOYSA-N
MW389.48 g/mol
LogP2.96
Rot. Bonds5

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

1-(2,3-dimethylphenyl)-3-[(2,3,4-trimethoxybenzoyl)amino]thiourea (PubChem CID 7923424) has the molecular formula C19H23N3O4S and a molecular weight of 389.48 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-3-[(2,3,4-trimethoxybenzoyl)amino]thiourea.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-3-[(2,3,4-trimethoxybenzoyl)amino]thiourea
PubChem CID7923424
Molecular FormulaC19H23N3O4S
Molecular Weight389.48 g/mol
Exact Mass389.14
IUPAC Name1-(2,3-dimethylphenyl)-3-[(2,3,4-trimethoxybenzoyl)amino]thiourea
SMILESCOc1ccc(C(=O)NNC(=S)Nc2cccc(C)c2C)c(OC)c1OC
InChIInChI=1S/C19H23N3O4S/c1-11-7-6-8-14(12(11)2)20-19(27)22-21-18(23)13-9-10-15(24-3)17(26-5)16(13)25-4/h6-10H,1-5H3,(H,21,23)(H2,20,22,27)
InChIKeyBFPNDBRPYYFOLL-UHFFFAOYSA-N
XLogP2.96
TPSA80.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 52.96
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-(2,3-dimethylphenyl)-3-[(2-methoxybenzoyl)amino]thiourea
CID 7923403
1-(2,3-dimethylphenyl)-3-[[2-(2-methoxyanilino)acetyl]amino]thiourea
CID 8617902
1-[(2-chlorobenzoyl)amino]-3-(2,3-dimethylphenyl)thiourea
CID 4873618
1-[(2-bromobenzoyl)amino]-3-(2,3-dimethylphenyl)thiourea
CID 1494438
1-(4-propan-2-ylphenyl)-3-[(2,3,4-trimethoxybenzoyl)amino]thiourea
CID 9157926
1-[(2-chlorobenzoyl)amino]-3-(2-methoxyphenyl)thiourea
CID 2796729
1-(2,3-dimethylphenyl)-3-[[(3S)-3-hydroxybutanoyl]amino]thiourea
CID 2206307
1-[(4-chlorobenzoyl)amino]-3-(2,3-dimethylphenyl)thiourea
CID 4873617
2,3,4-trimethoxy-N'-(4-methylbenzoyl)benzohydrazide
CID 7979201
tert-butyl N-[(2,3-dimethylphenyl)carbamothioylamino]carbamate
CID 8017305
1-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]-3-(2,3-dimethylphenyl)thiourea
CID 7923434
4-bromo-N-(2,3-dimethylphenyl)-2-methoxybenzamide
CID 78987526

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-3-[(2,3,4-trimethoxybenzoyl)amino]thiourea?
The IUPAC name of 1-(2,3-dimethylphenyl)-3-[(2,3,4-trimethoxybenzoyl)amino]thiourea (CID 7923424) is 1-(2,3-dimethylphenyl)-3-[(2,3,4-trimethoxybenzoyl)amino]thiourea.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-3-[(2,3,4-trimethoxybenzoyl)amino]thiourea?
The canonical SMILES for 1-(2,3-dimethylphenyl)-3-[(2,3,4-trimethoxybenzoyl)amino]thiourea is COc1ccc(C(=O)NNC(=S)Nc2cccc(C)c2C)c(OC)c1OC.
What is the InChIKey of 1-(2,3-dimethylphenyl)-3-[(2,3,4-trimethoxybenzoyl)amino]thiourea?
The InChIKey is BFPNDBRPYYFOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4S/c1-11-7-6-8-14(12(11)2)20-19(27)22-21-18(23)13-9-10-15(24-3)17(26-5)16(13)25-4/h6-10H,1-5H3,(H,21,23)(H2,20,22,27).
What are the key properties of 1-(2,3-dimethylphenyl)-3-[(2,3,4-trimethoxybenzoyl)amino]thiourea?
1-(2,3-dimethylphenyl)-3-[(2,3,4-trimethoxybenzoyl)amino]thiourea has a molecular weight of 389.48 g/mol, XLogP of 2.96, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-3-[(2,3,4-trimethoxybenzoyl)amino]thiourea is sourced from PubChem (CID 7923424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).