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

C28H31N3O5S — CID 4954816

IUPACN-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-2-(2-phenoxyethoxy)benzamide
SMILESCC(C)CCOc1ccc(C(=O)NNC(=S)NC(=O)c2ccccc2OCCOc2ccccc2)cc1
InChIInChI=1S/C28H31N3O5S/c1-20(2)16-17-34-23-14-12-21(13-15-23)26(32)30-31-28(37)29-27(33)24-10-6-7-11-25(24)36-19-18-35-22-8-4-3-5-9-22/h3-15,20H,16-19H2,1-2H3,(H,30,32)(H2,29,31,33,37)
InChIKeyNVPNQZDYYCJAML-UHFFFAOYSA-N
MW521.64 g/mol
LogP4.52
Rot. Bonds11

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

N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-2-(2-phenoxyethoxy)benzamide (PubChem CID 4954816) 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]-2-(2-phenoxyethoxy)benzamide.

Molecular Properties

Compound NameN-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-2-(2-phenoxyethoxy)benzamide
PubChem CID4954816
Molecular FormulaC28H31N3O5S
Molecular Weight521.64 g/mol
Exact Mass521.20
IUPAC NameN-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-2-(2-phenoxyethoxy)benzamide
SMILESCC(C)CCOc1ccc(C(=O)NNC(=S)NC(=O)c2ccccc2OCCOc2ccccc2)cc1
InChIInChI=1S/C28H31N3O5S/c1-20(2)16-17-34-23-14-12-21(13-15-23)26(32)30-31-28(37)29-27(33)24-10-6-7-11-25(24)36-19-18-35-22-8-4-3-5-9-22/h3-15,20H,16-19H2,1-2H3,(H,30,32)(H2,29,31,33,37)
InChIKeyNVPNQZDYYCJAML-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'}

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Related Compounds

N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953226
2-chloro-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide
CID 4928170
2-(2-phenoxyethoxy)-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 4954822
2-(2-phenoxyethoxy)-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide
CID 4954741
2-(2-ethoxyethoxy)-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]benzamide
CID 17123204
N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-2-nitrobenzamide
CID 4928167
2-(2-phenoxyethoxy)-N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]benzamide
CID 4954751
2-(3-methylbutoxy)-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]benzamide
CID 4944763
N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953228
N'-benzoyl-2-(3-methylbutoxy)benzohydrazide
CID 4944041
5-bromo-2-butoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide
CID 17350631
N'-[4-(3-methylbutoxy)benzoyl]-2-propan-2-yloxybenzohydrazide
CID 17045712

Frequently Asked Questions

What is the IUPAC name of N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-2-(2-phenoxyethoxy)benzamide?
The IUPAC name of N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-2-(2-phenoxyethoxy)benzamide (CID 4954816) is N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-2-(2-phenoxyethoxy)benzamide.
What is the SMILES notation for N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-2-(2-phenoxyethoxy)benzamide?
The canonical SMILES for N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-2-(2-phenoxyethoxy)benzamide is CC(C)CCOc1ccc(C(=O)NNC(=S)NC(=O)c2ccccc2OCCOc2ccccc2)cc1.
What is the InChIKey of N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-2-(2-phenoxyethoxy)benzamide?
The InChIKey is NVPNQZDYYCJAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O5S/c1-20(2)16-17-34-23-14-12-21(13-15-23)26(32)30-31-28(37)29-27(33)24-10-6-7-11-25(24)36-19-18-35-22-8-4-3-5-9-22/h3-15,20H,16-19H2,1-2H3,(H,30,32)(H2,29,31,33,37).
What are the key properties of N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-2-(2-phenoxyethoxy)benzamide?
N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-2-(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]-2-(2-phenoxyethoxy)benzamide is sourced from PubChem (CID 4954816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).