N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-4-heptoxybenzamide

C23H28BrN3O4S — CID 4951077

IUPACN-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-4-heptoxybenzamide
SMILESCCCCCCCOc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(OC)c(Br)c2)cc1
InChIInChI=1S/C23H28BrN3O4S/c1-3-4-5-6-7-14-31-18-11-8-16(9-12-18)21(28)25-23(32)27-26-22(29)17-10-13-20(30-2)19(24)15-17/h8-13,15H,3-7,14H2,1-2H3,(H,26,29)(H2,25,27,28,32)
InChIKeyCGXLNYQOQJPPRG-UHFFFAOYSA-N
MW522.47 g/mol
LogP4.76
Rot. Bonds10

About N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-4-heptoxybenzamide

N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-4-heptoxybenzamide (PubChem CID 4951077) has the molecular formula C23H28BrN3O4S and a molecular weight of 522.47 g/mol. Its IUPAC name is N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-4-heptoxybenzamide.

Molecular Properties

Compound NameN-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-4-heptoxybenzamide
PubChem CID4951077
Molecular FormulaC23H28BrN3O4S
Molecular Weight522.47 g/mol
Exact Mass521.10
IUPAC NameN-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-4-heptoxybenzamide
SMILESCCCCCCCOc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(OC)c(Br)c2)cc1
InChIInChI=1S/C23H28BrN3O4S/c1-3-4-5-6-7-14-31-18-11-8-16(9-12-18)21(28)25-23(32)27-26-22(29)17-10-13-20(30-2)19(24)15-17/h8-13,15H,3-7,14H2,1-2H3,(H,26,29)(H2,25,27,28,32)
InChIKeyCGXLNYQOQJPPRG-UHFFFAOYSA-N
XLogP4.76
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.47
LogP ≤ 54.76
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'}

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Related Compounds

4-hexoxy-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]benzamide
CID 4934590
3-bromo-4-hexoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide
CID 4959974
4-hexoxy-N-[[(4-hexoxybenzoyl)amino]carbamothioyl]benzamide
CID 4934719
3-bromo-4-hexoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]benzamide
CID 4959904
3-bromo-N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-4-propoxybenzamide
CID 17343187
3-bromo-4-butoxy-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]benzamide
CID 4956198
3-bromo-N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4959881
3-bromo-N-[(4-butoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4959876
4-hexoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]benzamide
CID 4934576
N-[[(4-chlorobenzoyl)amino]carbamothioyl]-4-heptoxybenzamide
CID 4951050
4-hexoxy-N-[[(3-methylbenzoyl)amino]carbamothioyl]benzamide
CID 4934547
3-bromo-4-butoxy-N-[(4-butoxyphenyl)carbamothioyl]benzamide
CID 4956160

Frequently Asked Questions

What is the IUPAC name of N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-4-heptoxybenzamide?
The IUPAC name of N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-4-heptoxybenzamide (CID 4951077) is N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-4-heptoxybenzamide.
What is the SMILES notation for N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-4-heptoxybenzamide?
The canonical SMILES for N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-4-heptoxybenzamide is CCCCCCCOc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(OC)c(Br)c2)cc1.
What is the InChIKey of N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-4-heptoxybenzamide?
The InChIKey is CGXLNYQOQJPPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrN3O4S/c1-3-4-5-6-7-14-31-18-11-8-16(9-12-18)21(28)25-23(32)27-26-22(29)17-10-13-20(30-2)19(24)15-17/h8-13,15H,3-7,14H2,1-2H3,(H,26,29)(H2,25,27,28,32).
What are the key properties of N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-4-heptoxybenzamide?
N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-4-heptoxybenzamide has a molecular weight of 522.47 g/mol, XLogP of 4.76, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-4-heptoxybenzamide is sourced from PubChem (CID 4951077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).