N-[[2-[(3,5-dimethylphenyl)carbamoyl]phenyl]carbamothioyl]-3,5-dimethoxybenzamide

C25H25N3O4S — CID 1252841

IUPACN-[[2-[(3,5-dimethylphenyl)carbamoyl]phenyl]carbamothioyl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)NC(=S)Nc2ccccc2C(=O)Nc2cc(C)cc(C)c2)c1
InChIInChI=1S/C25H25N3O4S/c1-15-9-16(2)11-18(10-15)26-24(30)21-7-5-6-8-22(21)27-25(33)28-23(29)17-12-19(31-3)14-20(13-17)32-4/h5-14H,1-4H3,(H,26,30)(H2,27,28,29,33)
InChIKeyKQSADJCNECNDKV-UHFFFAOYSA-N
MW463.56 g/mol
LogP4.70
Rot. Bonds6

About N-[[2-[(3,5-dimethylphenyl)carbamoyl]phenyl]carbamothioyl]-3,5-dimethoxybenzamide

N-[[2-[(3,5-dimethylphenyl)carbamoyl]phenyl]carbamothioyl]-3,5-dimethoxybenzamide (PubChem CID 1252841) has the molecular formula C25H25N3O4S and a molecular weight of 463.56 g/mol. Its IUPAC name is N-[[2-[(3,5-dimethylphenyl)carbamoyl]phenyl]carbamothioyl]-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[[2-[(3,5-dimethylphenyl)carbamoyl]phenyl]carbamothioyl]-3,5-dimethoxybenzamide
PubChem CID1252841
Molecular FormulaC25H25N3O4S
Molecular Weight463.56 g/mol
Exact Mass463.16
IUPAC NameN-[[2-[(3,5-dimethylphenyl)carbamoyl]phenyl]carbamothioyl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)NC(=S)Nc2ccccc2C(=O)Nc2cc(C)cc(C)c2)c1
InChIInChI=1S/C25H25N3O4S/c1-15-9-16(2)11-18(10-15)26-24(30)21-7-5-6-8-22(21)27-25(33)28-23(29)17-12-19(31-3)14-20(13-17)32-4/h5-14H,1-4H3,(H,26,30)(H2,27,28,29,33)
InChIKeyKQSADJCNECNDKV-UHFFFAOYSA-N
XLogP4.70
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-acetamido-N-(3,5-dimethylphenyl)benzamide
CID 3348341
2-[(3-methoxybenzoyl)carbamothioylamino]benzoate
CID 6945257
3-bromo-4-methyl-N-[[2-(phenylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 3371984
methyl 4-[[2-(phenylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate
CID 17178462
N-[(4-bromo-2-chlorophenyl)carbamothioyl]-3,5-dimethoxybenzamide
CID 22779129
N-(3,5-dimethoxyphenyl)-2-methylbenzamide
CID 9096893
3-bromo-N-[[2-[(4-ethoxyphenyl)carbamoyl]phenyl]carbamothioyl]-4-methylbenzamide
CID 4941688
2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]-N-phenylbenzamide
CID 17140529
2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-phenylbenzamide
CID 17150000
2-bromo-N-[(3,5-dimethylphenyl)carbamothioyl]benzamide
CID 1343938
3,5-dimethoxy-N-[[2-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 3547605
N-[(3-acetylphenyl)carbamothioyl]-3,5-dimethoxybenzamide
CID 1209253

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(3,5-dimethylphenyl)carbamoyl]phenyl]carbamothioyl]-3,5-dimethoxybenzamide?
The IUPAC name of N-[[2-[(3,5-dimethylphenyl)carbamoyl]phenyl]carbamothioyl]-3,5-dimethoxybenzamide (CID 1252841) is N-[[2-[(3,5-dimethylphenyl)carbamoyl]phenyl]carbamothioyl]-3,5-dimethoxybenzamide.
What is the SMILES notation for N-[[2-[(3,5-dimethylphenyl)carbamoyl]phenyl]carbamothioyl]-3,5-dimethoxybenzamide?
The canonical SMILES for N-[[2-[(3,5-dimethylphenyl)carbamoyl]phenyl]carbamothioyl]-3,5-dimethoxybenzamide is COc1cc(OC)cc(C(=O)NC(=S)Nc2ccccc2C(=O)Nc2cc(C)cc(C)c2)c1.
What is the InChIKey of N-[[2-[(3,5-dimethylphenyl)carbamoyl]phenyl]carbamothioyl]-3,5-dimethoxybenzamide?
The InChIKey is KQSADJCNECNDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4S/c1-15-9-16(2)11-18(10-15)26-24(30)21-7-5-6-8-22(21)27-25(33)28-23(29)17-12-19(31-3)14-20(13-17)32-4/h5-14H,1-4H3,(H,26,30)(H2,27,28,29,33).
What are the key properties of N-[[2-[(3,5-dimethylphenyl)carbamoyl]phenyl]carbamothioyl]-3,5-dimethoxybenzamide?
N-[[2-[(3,5-dimethylphenyl)carbamoyl]phenyl]carbamothioyl]-3,5-dimethoxybenzamide has a molecular weight of 463.56 g/mol, XLogP of 4.70, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(3,5-dimethylphenyl)carbamoyl]phenyl]carbamothioyl]-3,5-dimethoxybenzamide is sourced from PubChem (CID 1252841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).