4-heptoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide

C28H31N3O3S — CID 4951042

IUPAC4-heptoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide
SMILESCCCCCCCOc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C28H31N3O3S/c1-2-3-4-5-9-20-34-25-18-16-23(17-19-25)26(32)29-28(35)31-30-27(33)24-14-12-22(13-15-24)21-10-7-6-8-11-21/h6-8,10-19H,2-5,9,20H2,1H3,(H,30,33)(H2,29,31,32,35)
InChIKeyIJOXBNMSBYTITL-UHFFFAOYSA-N
MW489.64 g/mol
LogP5.65
Rot. Bonds10

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

4-heptoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide (PubChem CID 4951042) has the molecular formula C28H31N3O3S and a molecular weight of 489.64 g/mol. Its IUPAC name is 4-heptoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-heptoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide
PubChem CID4951042
Molecular FormulaC28H31N3O3S
Molecular Weight489.64 g/mol
Exact Mass489.21
IUPAC Name4-heptoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide
SMILESCCCCCCCOc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C28H31N3O3S/c1-2-3-4-5-9-20-34-25-18-16-23(17-19-25)26(32)29-28(35)31-30-27(33)24-14-12-22(13-15-24)21-10-7-6-8-11-21/h6-8,10-19H,2-5,9,20H2,1H3,(H,30,33)(H2,29,31,32,35)
InChIKeyIJOXBNMSBYTITL-UHFFFAOYSA-N
XLogP5.65
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.64
LogP ≤ 55.65
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

N-[[(4-phenylbenzoyl)amino]carbamothioyl]-4-propoxybenzamide
CID 4939052
4-hexoxy-N-[[(4-hexoxybenzoyl)amino]carbamothioyl]benzamide
CID 4934719
4-hexoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]benzamide
CID 4934576
4-pentoxy-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 4936070
N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-4-heptoxybenzamide
CID 4951104
4-ethoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide
CID 4949130
N'-(4-butoxybenzoyl)-4-phenylbenzohydrazide
CID 3096307
N-[[(4-chlorobenzoyl)amino]carbamothioyl]-4-heptoxybenzamide
CID 4951050
2-hexoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide
CID 4942771
4-(4-docosoxyphenyl)-N'-[4-(4-docosoxyphenyl)benzoyl]benzohydrazide
CID 102344080
N-[[(4-hexoxybenzoyl)amino]carbamothioyl]-2-methylbenzamide
CID 4930950
4-heptoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide
CID 4951117

Frequently Asked Questions

What is the IUPAC name of 4-heptoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide?
The IUPAC name of 4-heptoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide (CID 4951042) is 4-heptoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide.
What is the SMILES notation for 4-heptoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide?
The canonical SMILES for 4-heptoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide is CCCCCCCOc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of 4-heptoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide?
The InChIKey is IJOXBNMSBYTITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O3S/c1-2-3-4-5-9-20-34-25-18-16-23(17-19-25)26(32)29-28(35)31-30-27(33)24-14-12-22(13-15-24)21-10-7-6-8-11-21/h6-8,10-19H,2-5,9,20H2,1H3,(H,30,33)(H2,29,31,32,35).
What are the key properties of 4-heptoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide?
4-heptoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide has a molecular weight of 489.64 g/mol, XLogP of 5.65, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide is sourced from PubChem (CID 4951042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).