N-[4-[[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]carbamoyl]phenyl]-2-methylbenzamide

C26H26N4O5S — CID 17353928

IUPACN-[4-[[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]carbamoyl]phenyl]-2-methylbenzamide
SMILESCOCCOc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(NC(=O)c3ccccc3C)cc2)cc1
InChIInChI=1S/C26H26N4O5S/c1-17-5-3-4-6-22(17)25(33)27-20-11-7-19(8-12-20)24(32)29-30-26(36)28-23(31)18-9-13-21(14-10-18)35-16-15-34-2/h3-14H,15-16H2,1-2H3,(H,27,33)(H,29,32)(H2,28,30,31,36)
InChIKeyWHHJKRVCFUAXLO-UHFFFAOYSA-N
MW506.58 g/mol
LogP3.22
Rot. Bonds8

About N-[4-[[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]carbamoyl]phenyl]-2-methylbenzamide

N-[4-[[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]carbamoyl]phenyl]-2-methylbenzamide (PubChem CID 17353928) has the molecular formula C26H26N4O5S and a molecular weight of 506.58 g/mol. Its IUPAC name is N-[4-[[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]carbamoyl]phenyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[4-[[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]carbamoyl]phenyl]-2-methylbenzamide
PubChem CID17353928
Molecular FormulaC26H26N4O5S
Molecular Weight506.58 g/mol
Exact Mass506.16
IUPAC NameN-[4-[[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]carbamoyl]phenyl]-2-methylbenzamide
SMILESCOCCOc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(NC(=O)c3ccccc3C)cc2)cc1
InChIInChI=1S/C26H26N4O5S/c1-17-5-3-4-6-22(17)25(33)27-20-11-7-19(8-12-20)24(32)29-30-26(36)28-23(31)18-9-13-21(14-10-18)35-16-15-34-2/h3-14H,15-16H2,1-2H3,(H,27,33)(H,29,32)(H2,28,30,31,36)
InChIKeyWHHJKRVCFUAXLO-UHFFFAOYSA-N
XLogP3.22
TPSA117.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.58
LogP ≤ 53.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

N-[[(4-hexoxybenzoyl)amino]carbamothioyl]-2-methylbenzamide
CID 4930950
N-[4-[[(4-hexoxybenzoyl)amino]carbamoyl]phenyl]-2-methylbenzamide
CID 4933795
3-bromo-4-butoxy-N-[[[4-[(2-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]benzamide
CID 4956213
4-(2-methoxyethoxy)-N-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioyl]benzamide
CID 17353952
N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]-4-methylbenzamide
CID 17340536
N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-4-heptoxybenzamide
CID 4951104
N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953184
N-[4-[(4-butan-2-yloxybenzoyl)carbamothioylamino]phenyl]-2-methylbenzamide
CID 17251830
N-[4-[(4-bromobenzoyl)carbamothioylamino]phenyl]-2-methylbenzamide
CID 54791811
ethyl 4-[[[4-[(2-methylbenzoyl)amino]benzoyl]amino]carbamothioylamino]-4-oxobutanoate
CID 4502833
methyl 4-[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]benzoate
CID 17353758
N-[4-(2-hydroxyethoxy)phenyl]-2-methylbenzamide
CID 111116241

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]carbamoyl]phenyl]-2-methylbenzamide?
The IUPAC name of N-[4-[[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]carbamoyl]phenyl]-2-methylbenzamide (CID 17353928) is N-[4-[[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]carbamoyl]phenyl]-2-methylbenzamide.
What is the SMILES notation for N-[4-[[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]carbamoyl]phenyl]-2-methylbenzamide?
The canonical SMILES for N-[4-[[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]carbamoyl]phenyl]-2-methylbenzamide is COCCOc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(NC(=O)c3ccccc3C)cc2)cc1.
What is the InChIKey of N-[4-[[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]carbamoyl]phenyl]-2-methylbenzamide?
The InChIKey is WHHJKRVCFUAXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O5S/c1-17-5-3-4-6-22(17)25(33)27-20-11-7-19(8-12-20)24(32)29-30-26(36)28-23(31)18-9-13-21(14-10-18)35-16-15-34-2/h3-14H,15-16H2,1-2H3,(H,27,33)(H,29,32)(H2,28,30,31,36).
What are the key properties of N-[4-[[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]carbamoyl]phenyl]-2-methylbenzamide?
N-[4-[[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]carbamoyl]phenyl]-2-methylbenzamide has a molecular weight of 506.58 g/mol, XLogP of 3.22, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]carbamoyl]phenyl]-2-methylbenzamide is sourced from PubChem (CID 17353928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).