N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-4-heptoxybenzamide

C29H32N4O4S — CID 4951104

IUPACN-[[(4-benzamidobenzoyl)amino]carbamothioyl]-4-heptoxybenzamide
SMILESCCCCCCCOc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(NC(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C29H32N4O4S/c1-2-3-4-5-9-20-37-25-18-14-22(15-19-25)27(35)31-29(38)33-32-28(36)23-12-16-24(17-13-23)30-26(34)21-10-7-6-8-11-21/h6-8,10-19H,2-5,9,20H2,1H3,(H,30,34)(H,32,36)(H2,31,33,35,38)
InChIKeyMLGNEIQMZHVJBD-UHFFFAOYSA-N
MW532.67 g/mol
LogP5.24
Rot. Bonds11

About N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-4-heptoxybenzamide

N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-4-heptoxybenzamide (PubChem CID 4951104) has the molecular formula C29H32N4O4S and a molecular weight of 532.67 g/mol. Its IUPAC name is N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-4-heptoxybenzamide.

Molecular Properties

Compound NameN-[[(4-benzamidobenzoyl)amino]carbamothioyl]-4-heptoxybenzamide
PubChem CID4951104
Molecular FormulaC29H32N4O4S
Molecular Weight532.67 g/mol
Exact Mass532.21
IUPAC NameN-[[(4-benzamidobenzoyl)amino]carbamothioyl]-4-heptoxybenzamide
SMILESCCCCCCCOc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(NC(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C29H32N4O4S/c1-2-3-4-5-9-20-37-25-18-14-22(15-19-25)27(35)31-29(38)33-32-28(36)23-12-16-24(17-13-23)30-26(34)21-10-7-6-8-11-21/h6-8,10-19H,2-5,9,20H2,1H3,(H,30,34)(H,32,36)(H2,31,33,35,38)
InChIKeyMLGNEIQMZHVJBD-UHFFFAOYSA-N
XLogP5.24
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.67
LogP ≤ 55.24
H-Bond Donors ≤ 54
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'}

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Related Compounds

4-hexoxy-N-[[(4-hexoxybenzoyl)amino]carbamothioyl]benzamide
CID 4934719
4-hexoxy-N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide
CID 4934688
4-heptoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide
CID 4951042
4-pentoxy-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 4936070
N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4951656
N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]-4-hexoxybenzamide
CID 4934640
4-hexoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]benzamide
CID 4934576
N-(4-benzamidophenyl)-4-butoxybenzamide
CID 17235408
N-[(4-anilinophenyl)carbamothioyl]-4-pentoxybenzamide
CID 4935589
4-pentoxy-N-[(4-phenoxyphenyl)carbamothioyl]benzamide
CID 4935590
N-[[(4-chlorobenzoyl)amino]carbamothioyl]-4-heptoxybenzamide
CID 4951050
4-heptoxy-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
CID 17067139

Frequently Asked Questions

What is the IUPAC name of N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-4-heptoxybenzamide?
The IUPAC name of N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-4-heptoxybenzamide (CID 4951104) is N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-4-heptoxybenzamide.
What is the SMILES notation for N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-4-heptoxybenzamide?
The canonical SMILES for N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-4-heptoxybenzamide is CCCCCCCOc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(NC(=O)c3ccccc3)cc2)cc1.
What is the InChIKey of N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-4-heptoxybenzamide?
The InChIKey is MLGNEIQMZHVJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O4S/c1-2-3-4-5-9-20-37-25-18-14-22(15-19-25)27(35)31-29(38)33-32-28(36)23-12-16-24(17-13-23)30-26(34)21-10-7-6-8-11-21/h6-8,10-19H,2-5,9,20H2,1H3,(H,30,34)(H,32,36)(H2,31,33,35,38).
What are the key properties of N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-4-heptoxybenzamide?
N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-4-heptoxybenzamide has a molecular weight of 532.67 g/mol, XLogP of 5.24, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-4-heptoxybenzamide is sourced from PubChem (CID 4951104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).