N-(3,4-dimethylphenyl)-2-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide

C27H29N3O3S — CID 4937586

IUPACN-(3,4-dimethylphenyl)-2-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide
SMILESCc1ccc(NC(=O)c2ccccc2NC(=S)NC(=O)c2ccc(OCC(C)C)cc2)cc1C
InChIInChI=1S/C27H29N3O3S/c1-17(2)16-33-22-13-10-20(11-14-22)25(31)30-27(34)29-24-8-6-5-7-23(24)26(32)28-21-12-9-18(3)19(4)15-21/h5-15,17H,16H2,1-4H3,(H,28,32)(H2,29,30,31,34)
InChIKeyBMQCEMCDGOEPCL-UHFFFAOYSA-N
MW475.61 g/mol
LogP5.72
Rot. Bonds7

About N-(3,4-dimethylphenyl)-2-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide

N-(3,4-dimethylphenyl)-2-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide (PubChem CID 4937586) has the molecular formula C27H29N3O3S and a molecular weight of 475.61 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-2-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-2-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide
PubChem CID4937586
Molecular FormulaC27H29N3O3S
Molecular Weight475.61 g/mol
Exact Mass475.19
IUPAC NameN-(3,4-dimethylphenyl)-2-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide
SMILESCc1ccc(NC(=O)c2ccccc2NC(=S)NC(=O)c2ccc(OCC(C)C)cc2)cc1C
InChIInChI=1S/C27H29N3O3S/c1-17(2)16-33-22-13-10-20(11-14-22)25(31)30-27(34)29-24-8-6-5-7-23(24)26(32)28-21-12-9-18(3)19(4)15-21/h5-15,17H,16H2,1-4H3,(H,28,32)(H2,29,30,31,34)
InChIKeyBMQCEMCDGOEPCL-UHFFFAOYSA-N
XLogP5.72
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.61
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-2-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide
CID 17354128
N-butan-2-yl-2-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide
CID 17151378
N,N-dimethyl-2-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide
CID 4937584
2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]-N-phenylbenzamide
CID 17140529
N-[(4-benzamidophenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17235735
N-[[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]carbamothioyl]-2-methylbenzamide
CID 4944581
N-[[2-[(4-ethoxyphenyl)carbamoyl]phenyl]carbamothioyl]-3-iodo-4-methylbenzamide
CID 4941693
3-bromo-N-[[2-[(4-ethoxyphenyl)carbamoyl]phenyl]carbamothioyl]-4-methylbenzamide
CID 4941688
4-(2-methylpropoxy)-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 4937538
3-bromo-N-[[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]carbamothioyl]-4-propoxybenzamide
CID 17343107
1-N,4-N-bis[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]benzene-1,4-dicarboxamide
CID 4945134
N-[(4-anilinophenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 4937330

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-2-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide?
The IUPAC name of N-(3,4-dimethylphenyl)-2-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide (CID 4937586) is N-(3,4-dimethylphenyl)-2-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-2-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-2-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide is Cc1ccc(NC(=O)c2ccccc2NC(=S)NC(=O)c2ccc(OCC(C)C)cc2)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-2-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide?
The InChIKey is BMQCEMCDGOEPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3S/c1-17(2)16-33-22-13-10-20(11-14-22)25(31)30-27(34)29-24-8-6-5-7-23(24)26(32)28-21-12-9-18(3)19(4)15-21/h5-15,17H,16H2,1-4H3,(H,28,32)(H2,29,30,31,34).
What are the key properties of N-(3,4-dimethylphenyl)-2-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide?
N-(3,4-dimethylphenyl)-2-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide has a molecular weight of 475.61 g/mol, XLogP of 5.72, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-2-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide is sourced from PubChem (CID 4937586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).