N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]-4-propoxybenzamide

C23H28N4O4S — CID 4939190

IUPACN-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]-4-propoxybenzamide
SMILESCCCCC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)c2ccc(OCCC)cc2)cc1
InChIInChI=1S/C23H28N4O4S/c1-3-5-6-20(28)24-18-11-7-17(8-12-18)22(30)26-27-23(32)25-21(29)16-9-13-19(14-10-16)31-15-4-2/h7-14H,3-6,15H2,1-2H3,(H,24,28)(H,26,30)(H2,25,27,29,32)
InChIKeyPCSFAGHAOHJODQ-UHFFFAOYSA-N
MW456.57 g/mol
LogP3.55
Rot. Bonds9

About N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]-4-propoxybenzamide

N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]-4-propoxybenzamide (PubChem CID 4939190) has the molecular formula C23H28N4O4S and a molecular weight of 456.57 g/mol. Its IUPAC name is N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]-4-propoxybenzamide.

Molecular Properties

Compound NameN-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]-4-propoxybenzamide
PubChem CID4939190
Molecular FormulaC23H28N4O4S
Molecular Weight456.57 g/mol
Exact Mass456.18
IUPAC NameN-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]-4-propoxybenzamide
SMILESCCCCC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)c2ccc(OCCC)cc2)cc1
InChIInChI=1S/C23H28N4O4S/c1-3-5-6-20(28)24-18-11-7-17(8-12-18)22(30)26-27-23(32)25-21(29)16-9-13-19(14-10-16)31-15-4-2/h7-14H,3-6,15H2,1-2H3,(H,24,28)(H,26,30)(H2,25,27,29,32)
InChIKeyPCSFAGHAOHJODQ-UHFFFAOYSA-N
XLogP3.55
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 53.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide
CID 4934688
4-(3-methylbutoxy)-N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide
CID 4949606
N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953184
N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 4949545
methyl 4-[[[4-(pentanoylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate
CID 17178751
N-[4-[[(4-propoxybenzoyl)amino]carbamoyl]phenyl]butanamide
CID 4938631
4-hexoxy-N-[[(4-hexoxybenzoyl)amino]carbamothioyl]benzamide
CID 4934719
N-[[4-(butanoylamino)phenyl]carbamothioyl]-4-hexoxybenzamide
CID 17202757
N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-4-heptoxybenzamide
CID 4951104
N-[(butanoylamino)carbamothioyl]-4-propoxybenzamide
CID 17340166
N-ethyl-4-[(4-propoxybenzoyl)carbamothioylamino]benzamide
CID 17234514
N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]-4-hexoxybenzamide
CID 4934640

Frequently Asked Questions

What is the IUPAC name of N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]-4-propoxybenzamide?
The IUPAC name of N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]-4-propoxybenzamide (CID 4939190) is N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]-4-propoxybenzamide.
What is the SMILES notation for N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]-4-propoxybenzamide?
The canonical SMILES for N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]-4-propoxybenzamide is CCCCC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)c2ccc(OCCC)cc2)cc1.
What is the InChIKey of N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]-4-propoxybenzamide?
The InChIKey is PCSFAGHAOHJODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4S/c1-3-5-6-20(28)24-18-11-7-17(8-12-18)22(30)26-27-23(32)25-21(29)16-9-13-19(14-10-16)31-15-4-2/h7-14H,3-6,15H2,1-2H3,(H,24,28)(H,26,30)(H2,25,27,29,32).
What are the key properties of N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]-4-propoxybenzamide?
N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]-4-propoxybenzamide has a molecular weight of 456.57 g/mol, XLogP of 3.55, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]-4-propoxybenzamide is sourced from PubChem (CID 4939190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).