N-[4-[[3-(4-methoxyphenyl)prop-2-enoylcarbamothioylamino]carbamoyl]phenyl]pentanamide

C23H26N4O4S — CID 4926510

IUPACN-[4-[[3-(4-methoxyphenyl)prop-2-enoylcarbamothioylamino]carbamoyl]phenyl]pentanamide
SMILESCCCCC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)C=Cc2ccc(OC)cc2)cc1
InChIInChI=1S/C23H26N4O4S/c1-3-4-5-20(28)24-18-11-9-17(10-12-18)22(30)26-27-23(32)25-21(29)15-8-16-6-13-19(31-2)14-7-16/h6-15H,3-5H2,1-2H3,(H,24,28)(H,26,30)(H2,25,27,29,32)
InChIKeyAMRUIBACDKKGFG-UHFFFAOYSA-N
MW454.55 g/mol
LogP3.17
Rot. Bonds8

About N-[4-[[3-(4-methoxyphenyl)prop-2-enoylcarbamothioylamino]carbamoyl]phenyl]pentanamide

N-[4-[[3-(4-methoxyphenyl)prop-2-enoylcarbamothioylamino]carbamoyl]phenyl]pentanamide (PubChem CID 4926510) has the molecular formula C23H26N4O4S and a molecular weight of 454.55 g/mol. Its IUPAC name is N-[4-[[3-(4-methoxyphenyl)prop-2-enoylcarbamothioylamino]carbamoyl]phenyl]pentanamide.

Molecular Properties

Compound NameN-[4-[[3-(4-methoxyphenyl)prop-2-enoylcarbamothioylamino]carbamoyl]phenyl]pentanamide
PubChem CID4926510
Molecular FormulaC23H26N4O4S
Molecular Weight454.55 g/mol
Exact Mass454.17
IUPAC NameN-[4-[[3-(4-methoxyphenyl)prop-2-enoylcarbamothioylamino]carbamoyl]phenyl]pentanamide
SMILESCCCCC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)C=Cc2ccc(OC)cc2)cc1
InChIInChI=1S/C23H26N4O4S/c1-3-4-5-20(28)24-18-11-9-17(10-12-18)22(30)26-27-23(32)25-21(29)15-8-16-6-13-19(31-2)14-7-16/h6-15H,3-5H2,1-2H3,(H,24,28)(H,26,30)(H2,25,27,29,32)
InChIKeyAMRUIBACDKKGFG-UHFFFAOYSA-N
XLogP3.17
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 53.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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-[[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]butanamide
CID 17227656
N-[4-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]pentanamide
CID 17187409
(E)-3-(4-methoxyphenyl)-N-[[(4-phenylbenzoyl)amino]carbamothioyl]prop-2-enamide
CID 6294288
3-(4-methylphenyl)-N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]prop-2-enamide
CID 3264075
methyl 4-[[[4-(pentanoylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate
CID 17178751
methyl 4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoate
CID 1040452
N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]-4-propoxybenzamide
CID 4939190
4-hexoxy-N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide
CID 4934688
N-[[(4-acetamidobenzoyl)amino]carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 3503986
N-[4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]-3-phenylpropanamide
CID 17233696
4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-N,N-dipropylbenzamide
CID 17196495
(E)-N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 6117603

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-(4-methoxyphenyl)prop-2-enoylcarbamothioylamino]carbamoyl]phenyl]pentanamide?
The IUPAC name of N-[4-[[3-(4-methoxyphenyl)prop-2-enoylcarbamothioylamino]carbamoyl]phenyl]pentanamide (CID 4926510) is N-[4-[[3-(4-methoxyphenyl)prop-2-enoylcarbamothioylamino]carbamoyl]phenyl]pentanamide.
What is the SMILES notation for N-[4-[[3-(4-methoxyphenyl)prop-2-enoylcarbamothioylamino]carbamoyl]phenyl]pentanamide?
The canonical SMILES for N-[4-[[3-(4-methoxyphenyl)prop-2-enoylcarbamothioylamino]carbamoyl]phenyl]pentanamide is CCCCC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)C=Cc2ccc(OC)cc2)cc1.
What is the InChIKey of N-[4-[[3-(4-methoxyphenyl)prop-2-enoylcarbamothioylamino]carbamoyl]phenyl]pentanamide?
The InChIKey is AMRUIBACDKKGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4S/c1-3-4-5-20(28)24-18-11-9-17(10-12-18)22(30)26-27-23(32)25-21(29)15-8-16-6-13-19(31-2)14-7-16/h6-15H,3-5H2,1-2H3,(H,24,28)(H,26,30)(H2,25,27,29,32).
What are the key properties of N-[4-[[3-(4-methoxyphenyl)prop-2-enoylcarbamothioylamino]carbamoyl]phenyl]pentanamide?
N-[4-[[3-(4-methoxyphenyl)prop-2-enoylcarbamothioylamino]carbamoyl]phenyl]pentanamide has a molecular weight of 454.55 g/mol, XLogP of 3.17, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-(4-methoxyphenyl)prop-2-enoylcarbamothioylamino]carbamoyl]phenyl]pentanamide is sourced from PubChem (CID 4926510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).