3,4,5-trimethoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide

C23H29N3O6S — CID 4928186

IUPAC3,4,5-trimethoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide
SMILESCOc1cc(C(=O)NC(=S)NNC(=O)c2ccc(OCCC(C)C)cc2)cc(OC)c1OC
InChIInChI=1S/C23H29N3O6S/c1-14(2)10-11-32-17-8-6-15(7-9-17)22(28)25-26-23(33)24-21(27)16-12-18(29-3)20(31-5)19(13-16)30-4/h6-9,12-14H,10-11H2,1-5H3,(H,25,28)(H2,24,26,27,33)
InChIKeyTWWNSXGAVRHMQZ-UHFFFAOYSA-N
MW475.57 g/mol
LogP3.09
Rot. Bonds9

About 3,4,5-trimethoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide

3,4,5-trimethoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide (PubChem CID 4928186) has the molecular formula C23H29N3O6S and a molecular weight of 475.57 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide
PubChem CID4928186
Molecular FormulaC23H29N3O6S
Molecular Weight475.57 g/mol
Exact Mass475.18
IUPAC Name3,4,5-trimethoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide
SMILESCOc1cc(C(=O)NC(=S)NNC(=O)c2ccc(OCCC(C)C)cc2)cc(OC)c1OC
InChIInChI=1S/C23H29N3O6S/c1-14(2)10-11-32-17-8-6-15(7-9-17)22(28)25-26-23(33)24-21(27)16-12-18(29-3)20(31-5)19(13-16)30-4/h6-9,12-14H,10-11H2,1-5H3,(H,25,28)(H2,24,26,27,33)
InChIKeyTWWNSXGAVRHMQZ-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

3,4,5-trimethoxy-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]benzamide
CID 4930269
2-(3-methylbutoxy)-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]benzamide
CID 4944763
N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953226
4-heptoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide
CID 4951117
N-[[(3,4-dimethoxybenzoyl)amino]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 3523041
N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 4949545
N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-3-(3-methylbutoxy)benzamide
CID 4982128
2-chloro-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide
CID 4928170
N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-2-(2-phenoxyethoxy)benzamide
CID 4954816
5-bromo-N-[[(4-methoxybenzoyl)amino]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17351166
3-bromo-4-hexoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide
CID 4959974
N-[(4-hydroxyphenyl)carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 4948889

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide?
The IUPAC name of 3,4,5-trimethoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide (CID 4928186) is 3,4,5-trimethoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide is COc1cc(C(=O)NC(=S)NNC(=O)c2ccc(OCCC(C)C)cc2)cc(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide?
The InChIKey is TWWNSXGAVRHMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O6S/c1-14(2)10-11-32-17-8-6-15(7-9-17)22(28)25-26-23(33)24-21(27)16-12-18(29-3)20(31-5)19(13-16)30-4/h6-9,12-14H,10-11H2,1-5H3,(H,25,28)(H2,24,26,27,33).
What are the key properties of 3,4,5-trimethoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide?
3,4,5-trimethoxy-N-[[[4-(3-methylbutoxy)benzoyl]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 3,4,5-trimethoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide is sourced from PubChem (CID 4928186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).