N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide

C28H31N3O5S — CID 4953226

IUPACN-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
SMILESCC(C)CCOc1ccc(C(=O)NNC(=S)NC(=O)c2ccc(OCCOc3ccccc3)cc2)cc1
InChIInChI=1S/C28H31N3O5S/c1-20(2)16-17-34-24-14-10-22(11-15-24)27(33)30-31-28(37)29-26(32)21-8-12-25(13-9-21)36-19-18-35-23-6-4-3-5-7-23/h3-15,20H,16-19H2,1-2H3,(H,30,33)(H2,29,31,32,37)
InChIKeyZIUVQYIBNQXUCL-UHFFFAOYSA-N
MW521.64 g/mol
LogP4.52
Rot. Bonds11

About N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide

N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide (PubChem CID 4953226) has the molecular formula C28H31N3O5S and a molecular weight of 521.64 g/mol. Its IUPAC name is N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide.

Molecular Properties

Compound NameN-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
PubChem CID4953226
Molecular FormulaC28H31N3O5S
Molecular Weight521.64 g/mol
Exact Mass521.20
IUPAC NameN-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
SMILESCC(C)CCOc1ccc(C(=O)NNC(=S)NC(=O)c2ccc(OCCOc3ccccc3)cc2)cc1
InChIInChI=1S/C28H31N3O5S/c1-20(2)16-17-34-24-14-10-22(11-15-24)27(33)30-31-28(37)29-26(32)21-8-12-25(13-9-21)36-19-18-35-23-6-4-3-5-7-23/h3-15,20H,16-19H2,1-2H3,(H,30,33)(H2,29,31,32,37)
InChIKeyZIUVQYIBNQXUCL-UHFFFAOYSA-N
XLogP4.52
TPSA97.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.64
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953228
N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-2-(2-phenoxyethoxy)benzamide
CID 4954816
2-chloro-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide
CID 4928170
4-heptoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide
CID 4951117
3,4,5-trimethoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide
CID 4928186
N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-2-nitrobenzamide
CID 4928167
N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 4949545
N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]-4-phenylbenzamide
CID 4930224
4-(3-methylbutoxy)-N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide
CID 4949606
4-(3-methylbutoxy)-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]benzamide
CID 4949643
N'-[4-(3-methylbutoxy)benzoyl]-4-(2-phenylethoxy)benzohydrazide
CID 4956685
3-chloro-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 4928178

Frequently Asked Questions

What is the IUPAC name of N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide?
The IUPAC name of N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide (CID 4953226) is N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide.
What is the SMILES notation for N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide?
The canonical SMILES for N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide is CC(C)CCOc1ccc(C(=O)NNC(=S)NC(=O)c2ccc(OCCOc3ccccc3)cc2)cc1.
What is the InChIKey of N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide?
The InChIKey is ZIUVQYIBNQXUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O5S/c1-20(2)16-17-34-24-14-10-22(11-15-24)27(33)30-31-28(37)29-26(32)21-8-12-25(13-9-21)36-19-18-35-23-6-4-3-5-7-23/h3-15,20H,16-19H2,1-2H3,(H,30,33)(H2,29,31,32,37).
What are the key properties of N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide?
N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide has a molecular weight of 521.64 g/mol, XLogP of 4.52, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide is sourced from PubChem (CID 4953226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).