2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]-N-phenylbenzamide

C25H25N3O3S — CID 17140529

IUPAC2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]-N-phenylbenzamide
SMILESCC(C)COc1cccc(C(=O)NC(=S)Nc2ccccc2C(=O)Nc2ccccc2)c1
InChIInChI=1S/C25H25N3O3S/c1-17(2)16-31-20-12-8-9-18(15-20)23(29)28-25(32)27-22-14-7-6-13-21(22)24(30)26-19-10-4-3-5-11-19/h3-15,17H,16H2,1-2H3,(H,26,30)(H2,27,28,29,32)
InChIKeyKOAALTRKBXMXPI-UHFFFAOYSA-N
MW447.56 g/mol
LogP5.10
Rot. Bonds7

About 2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]-N-phenylbenzamide

2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]-N-phenylbenzamide (PubChem CID 17140529) has the molecular formula C25H25N3O3S and a molecular weight of 447.56 g/mol. Its IUPAC name is 2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]-N-phenylbenzamide.

Molecular Properties

Compound Name2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]-N-phenylbenzamide
PubChem CID17140529
Molecular FormulaC25H25N3O3S
Molecular Weight447.56 g/mol
Exact Mass447.16
IUPAC Name2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]-N-phenylbenzamide
SMILESCC(C)COc1cccc(C(=O)NC(=S)Nc2ccccc2C(=O)Nc2ccccc2)c1
InChIInChI=1S/C25H25N3O3S/c1-17(2)16-31-20-12-8-9-18(15-20)23(29)28-25(32)27-22-14-7-6-13-21(22)24(30)26-19-10-4-3-5-11-19/h3-15,17H,16H2,1-2H3,(H,26,30)(H2,27,28,29,32)
InChIKeyKOAALTRKBXMXPI-UHFFFAOYSA-N
XLogP5.10
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.56
LogP ≤ 55.10
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

methyl 2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate
CID 17140602
2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide
CID 17140633
2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-phenylbenzamide
CID 17150000
N-(4-anilinophenyl)-2-[[3-(2-methylpropoxy)benzoyl]amino]benzamide
CID 17140337
N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 17140791
3-(2-methylpropoxy)-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17140677
N-[(4-methoxyphenyl)carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 17099390
N-(3,4-dimethylphenyl)-2-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide
CID 4937586
3-ethoxy-N-[[4-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
CID 4957755
N-[(6-hydroxynaphthalen-1-yl)carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 3896462
N-methyl-2-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide
CID 17354128
2-[(3-ethoxybenzoyl)carbamothioylamino]-N-(1-phenylethyl)benzamide
CID 4957718

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]-N-phenylbenzamide?
The IUPAC name of 2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]-N-phenylbenzamide (CID 17140529) is 2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]-N-phenylbenzamide.
What is the SMILES notation for 2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]-N-phenylbenzamide?
The canonical SMILES for 2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]-N-phenylbenzamide is CC(C)COc1cccc(C(=O)NC(=S)Nc2ccccc2C(=O)Nc2ccccc2)c1.
What is the InChIKey of 2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]-N-phenylbenzamide?
The InChIKey is KOAALTRKBXMXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3S/c1-17(2)16-31-20-12-8-9-18(15-20)23(29)28-25(32)27-22-14-7-6-13-21(22)24(30)26-19-10-4-3-5-11-19/h3-15,17H,16H2,1-2H3,(H,26,30)(H2,27,28,29,32).
What are the key properties of 2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]-N-phenylbenzamide?
2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]-N-phenylbenzamide has a molecular weight of 447.56 g/mol, XLogP of 5.10, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]-N-phenylbenzamide is sourced from PubChem (CID 17140529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).