2-hexoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide

C27H29N3O3S — CID 4942771

IUPAC2-hexoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide
SMILESCCCCCCOc1ccccc1C(=O)NC(=S)NNC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H29N3O3S/c1-2-3-4-10-19-33-24-14-9-8-13-23(24)26(32)28-27(34)30-29-25(31)22-17-15-21(16-18-22)20-11-6-5-7-12-20/h5-9,11-18H,2-4,10,19H2,1H3,(H,29,31)(H2,28,30,32,34)
InChIKeyKELROVOQSYITCA-UHFFFAOYSA-N
MW475.61 g/mol
LogP5.26
Rot. Bonds9

About 2-hexoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide

2-hexoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide (PubChem CID 4942771) has the molecular formula C27H29N3O3S and a molecular weight of 475.61 g/mol. Its IUPAC name is 2-hexoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-hexoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide
PubChem CID4942771
Molecular FormulaC27H29N3O3S
Molecular Weight475.61 g/mol
Exact Mass475.19
IUPAC Name2-hexoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide
SMILESCCCCCCOc1ccccc1C(=O)NC(=S)NNC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H29N3O3S/c1-2-3-4-10-19-33-24-14-9-8-13-23(24)26(32)28-27(34)30-29-25(31)22-17-15-21(16-18-22)20-11-6-5-7-12-20/h5-9,11-18H,2-4,10,19H2,1H3,(H,29,31)(H2,28,30,32,34)
InChIKeyKELROVOQSYITCA-UHFFFAOYSA-N
XLogP5.26
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.61
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

2-(2-phenoxyethoxy)-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide
CID 4954741
4-heptoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide
CID 4951042
5-bromo-2-butoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide
CID 17350556
N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-2-pentoxybenzamide
CID 4947354
N-[[(2-bromobenzoyl)amino]carbamothioyl]-2-hexoxybenzamide
CID 4942913
2-pentoxy-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4947291
2-hexoxy-N-(methylcarbamothioyl)benzamide
CID 4942752
N-[[(4-hexoxybenzoyl)amino]carbamothioyl]-2-methylbenzamide
CID 4930950
2-pentoxy-N-[(3-phenylpropanoylamino)carbamothioyl]benzamide
CID 4947301
5-bromo-2-hexoxy-N-[[(2-propoxybenzoyl)amino]carbamothioyl]benzamide
CID 17343868
N-[[(2-nitrobenzoyl)amino]carbamothioyl]-2-pentoxybenzamide
CID 4947300
2-butoxy-N-[[(2-phenylacetyl)amino]carbamothioyl]benzamide
CID 4941755

Frequently Asked Questions

What is the IUPAC name of 2-hexoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide?
The IUPAC name of 2-hexoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide (CID 4942771) is 2-hexoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide.
What is the SMILES notation for 2-hexoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide?
The canonical SMILES for 2-hexoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide is CCCCCCOc1ccccc1C(=O)NC(=S)NNC(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-hexoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide?
The InChIKey is KELROVOQSYITCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3S/c1-2-3-4-10-19-33-24-14-9-8-13-23(24)26(32)28-27(34)30-29-25(31)22-17-15-21(16-18-22)20-11-6-5-7-12-20/h5-9,11-18H,2-4,10,19H2,1H3,(H,29,31)(H2,28,30,32,34).
What are the key properties of 2-hexoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide?
2-hexoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide has a molecular weight of 475.61 g/mol, XLogP of 5.26, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide is sourced from PubChem (CID 4942771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).