2-(3-methylbutoxy)-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]benzamide

C23H29N3O6S — CID 4944763

IUPAC2-(3-methylbutoxy)-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]benzamide
SMILESCOc1cc(C(=O)NNC(=S)NC(=O)c2ccccc2OCCC(C)C)cc(OC)c1OC
InChIInChI=1S/C23H29N3O6S/c1-14(2)10-11-32-17-9-7-6-8-16(17)22(28)24-23(33)26-25-21(27)15-12-18(29-3)20(31-5)19(13-15)30-4/h6-9,12-14H,10-11H2,1-5H3,(H,25,27)(H2,24,26,28,33)
InChIKeyPESJSMVHBJAJDU-UHFFFAOYSA-N
MW475.57 g/mol
LogP3.09
Rot. Bonds9

About 2-(3-methylbutoxy)-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]benzamide

2-(3-methylbutoxy)-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]benzamide (PubChem CID 4944763) has the molecular formula C23H29N3O6S and a molecular weight of 475.57 g/mol. Its IUPAC name is 2-(3-methylbutoxy)-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-(3-methylbutoxy)-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]benzamide
PubChem CID4944763
Molecular FormulaC23H29N3O6S
Molecular Weight475.57 g/mol
Exact Mass475.18
IUPAC Name2-(3-methylbutoxy)-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]benzamide
SMILESCOc1cc(C(=O)NNC(=S)NC(=O)c2ccccc2OCCC(C)C)cc(OC)c1OC
InChIInChI=1S/C23H29N3O6S/c1-14(2)10-11-32-17-9-7-6-8-16(17)22(28)24-23(33)26-25-21(27)15-12-18(29-3)20(31-5)19(13-15)30-4/h6-9,12-14H,10-11H2,1-5H3,(H,25,27)(H2,24,26,28,33)
InChIKeyPESJSMVHBJAJDU-UHFFFAOYSA-N
XLogP3.09
TPSA107.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

2-propoxy-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]benzamide
CID 4949353
3,4,5-trimethoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide
CID 4928186
N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-2-(2-phenoxyethoxy)benzamide
CID 4954816
N-[[(3,4-dimethoxybenzoyl)amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17356225
2-bromo-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]benzamide
CID 5087841
N-[(4-hydroxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 4944357
3-methoxy-N'-(2-methoxybenzoyl)-4-(3-methylbutoxy)benzohydrazide
CID 25486360
N'-benzoyl-2-(3-methylbutoxy)benzohydrazide
CID 4944041
N-[[[4-(benzylamino)-4-oxobutanoyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 4944758
5-bromo-N-[[(4-methoxybenzoyl)amino]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17351166
2-(3-methylbutoxy)-N-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4944753
N'-(2-ethoxybenzoyl)-3,4,5-trimethoxybenzohydrazide
CID 4926525

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutoxy)-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]benzamide?
The IUPAC name of 2-(3-methylbutoxy)-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]benzamide (CID 4944763) is 2-(3-methylbutoxy)-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]benzamide.
What is the SMILES notation for 2-(3-methylbutoxy)-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]benzamide?
The canonical SMILES for 2-(3-methylbutoxy)-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]benzamide is COc1cc(C(=O)NNC(=S)NC(=O)c2ccccc2OCCC(C)C)cc(OC)c1OC.
What is the InChIKey of 2-(3-methylbutoxy)-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]benzamide?
The InChIKey is PESJSMVHBJAJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O6S/c1-14(2)10-11-32-17-9-7-6-8-16(17)22(28)24-23(33)26-25-21(27)15-12-18(29-3)20(31-5)19(13-15)30-4/h6-9,12-14H,10-11H2,1-5H3,(H,25,27)(H2,24,26,28,33).
What are the key properties of 2-(3-methylbutoxy)-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]benzamide?
2-(3-methylbutoxy)-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]benzamide has a molecular weight of 475.57 g/mol, XLogP of 3.09, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutoxy)-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]benzamide is sourced from PubChem (CID 4944763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).