4-pentoxy-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide

C27H29N3O4S — CID 4936070

IUPAC4-pentoxy-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
SMILESCCCCCOc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C27H29N3O4S/c1-2-3-7-18-33-23-14-10-21(11-15-23)25(31)28-27(35)30-29-26(32)22-12-16-24(17-13-22)34-19-20-8-5-4-6-9-20/h4-6,8-17H,2-3,7,18-19H2,1H3,(H,29,32)(H2,28,30,31,35)
InChIKeyBJSXVYRFGPGRPW-UHFFFAOYSA-N
MW491.61 g/mol
LogP4.78
Rot. Bonds10

About 4-pentoxy-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide

4-pentoxy-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide (PubChem CID 4936070) has the molecular formula C27H29N3O4S and a molecular weight of 491.61 g/mol. Its IUPAC name is 4-pentoxy-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-pentoxy-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
PubChem CID4936070
Molecular FormulaC27H29N3O4S
Molecular Weight491.61 g/mol
Exact Mass491.19
IUPAC Name4-pentoxy-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
SMILESCCCCCOc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C27H29N3O4S/c1-2-3-7-18-33-23-14-10-21(11-15-23)25(31)28-27(35)30-29-26(32)22-12-16-24(17-13-22)34-19-20-8-5-4-6-9-20/h4-6,8-17H,2-3,7,18-19H2,1H3,(H,29,32)(H2,28,30,31,35)
InChIKeyBJSXVYRFGPGRPW-UHFFFAOYSA-N
XLogP4.78
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 4-pentoxy-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]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

4-hexoxy-N-[[(4-hexoxybenzoyl)amino]carbamothioyl]benzamide
CID 4934719
4-heptoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide
CID 4951042
N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-4-heptoxybenzamide
CID 4951104
4-hexoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]benzamide
CID 4934576
N-[[(4-chlorobenzoyl)amino]carbamothioyl]-4-heptoxybenzamide
CID 4951050
4-fluoro-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 4933343
N-(benzylcarbamothioyl)-4-heptoxybenzamide
CID 4950896
N-[[(4-phenylbenzoyl)amino]carbamothioyl]-4-propoxybenzamide
CID 4939052
2-methyl-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]propanamide
CID 4933372
4-butan-2-yloxy-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 17141775
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-pentoxy-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide?
The IUPAC name of 4-pentoxy-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide (CID 4936070) is 4-pentoxy-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide.
What is the SMILES notation for 4-pentoxy-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide?
The canonical SMILES for 4-pentoxy-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide is CCCCCOc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(OCc3ccccc3)cc2)cc1.
What is the InChIKey of 4-pentoxy-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide?
The InChIKey is BJSXVYRFGPGRPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4S/c1-2-3-7-18-33-23-14-10-21(11-15-23)25(31)28-27(35)30-29-26(32)22-12-16-24(17-13-22)34-19-20-8-5-4-6-9-20/h4-6,8-17H,2-3,7,18-19H2,1H3,(H,29,32)(H2,28,30,31,35).
What are the key properties of 4-pentoxy-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide?
4-pentoxy-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide has a molecular weight of 491.61 g/mol, XLogP of 4.78, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentoxy-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide is sourced from PubChem (CID 4936070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).