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

C27H29N3O5S — CID 4953228

IUPACN-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
SMILESCC(C)COc1ccc(C(=O)NNC(=S)NC(=O)c2ccc(OCCOc3ccccc3)cc2)cc1
InChIInChI=1S/C27H29N3O5S/c1-19(2)18-35-24-14-10-21(11-15-24)26(32)29-30-27(36)28-25(31)20-8-12-23(13-9-20)34-17-16-33-22-6-4-3-5-7-22/h3-15,19H,16-18H2,1-2H3,(H,29,32)(H2,28,30,31,36)
InChIKeyCPKJPRZROZURSM-UHFFFAOYSA-N
MW507.61 g/mol
LogP4.13
Rot. Bonds10

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

N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide (PubChem CID 4953228) has the molecular formula C27H29N3O5S and a molecular weight of 507.61 g/mol. Its IUPAC name is N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide.

Molecular Properties

Compound NameN-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
PubChem CID4953228
Molecular FormulaC27H29N3O5S
Molecular Weight507.61 g/mol
Exact Mass507.18
IUPAC NameN-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
SMILESCC(C)COc1ccc(C(=O)NNC(=S)NC(=O)c2ccc(OCCOc3ccccc3)cc2)cc1
InChIInChI=1S/C27H29N3O5S/c1-19(2)18-35-24-14-10-21(11-15-24)26(32)29-30-27(36)28-25(31)20-8-12-23(13-9-20)34-17-16-33-22-6-4-3-5-7-22/h3-15,19H,16-18H2,1-2H3,(H,29,32)(H2,28,30,31,36)
InChIKeyCPKJPRZROZURSM-UHFFFAOYSA-N
XLogP4.13
TPSA97.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.61
LogP ≤ 54.13
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
N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]-4-phenylbenzamide
CID 4930224
N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]-2-phenylacetamide
CID 4930298
2-methyl-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]propanamide
CID 4930344
N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 17140791
N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-2-(2-phenoxyethoxy)benzamide
CID 4954816
2-(2-ethoxyethoxy)-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]benzamide
CID 17123204
3,4,5-trimethoxy-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]benzamide
CID 4930269
4-(2-methylpropoxy)-N'-[4-(2-methylpropoxy)benzoyl]benzohydrazide
CID 4937273
N-[[(4-phenylbenzoyl)amino]carbamothioyl]-4-propoxybenzamide
CID 4939052
N-[[4-(2-methylpropoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 4956992
N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953184

Frequently Asked Questions

What is the IUPAC name of N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide?
The IUPAC name of N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide (CID 4953228) is N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide.
What is the SMILES notation for N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide?
The canonical SMILES for N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide is CC(C)COc1ccc(C(=O)NNC(=S)NC(=O)c2ccc(OCCOc3ccccc3)cc2)cc1.
What is the InChIKey of N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide?
The InChIKey is CPKJPRZROZURSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O5S/c1-19(2)18-35-24-14-10-21(11-15-24)26(32)29-30-27(36)28-25(31)20-8-12-23(13-9-20)34-17-16-33-22-6-4-3-5-7-22/h3-15,19H,16-18H2,1-2H3,(H,29,32)(H2,28,30,31,36).
What are the key properties of N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide?
N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide has a molecular weight of 507.61 g/mol, XLogP of 4.13, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide is sourced from PubChem (CID 4953228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).