N-[(4-anilinophenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide

C24H25N3O2S — CID 4937330

IUPACN-[(4-anilinophenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
SMILESCC(C)COc1ccc(C(=O)NC(=S)Nc2ccc(Nc3ccccc3)cc2)cc1
InChIInChI=1S/C24H25N3O2S/c1-17(2)16-29-22-14-8-18(9-15-22)23(28)27-24(30)26-21-12-10-20(11-13-21)25-19-6-4-3-5-7-19/h3-15,17,25H,16H2,1-2H3,(H2,26,27,28,30)
InChIKeyMFLUTBATEDZCBG-UHFFFAOYSA-N
MW419.55 g/mol
LogP5.59
Rot. Bonds7

About N-[(4-anilinophenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide

N-[(4-anilinophenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide (PubChem CID 4937330) has the molecular formula C24H25N3O2S and a molecular weight of 419.55 g/mol. Its IUPAC name is N-[(4-anilinophenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide.

Molecular Properties

Compound NameN-[(4-anilinophenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
PubChem CID4937330
Molecular FormulaC24H25N3O2S
Molecular Weight419.55 g/mol
Exact Mass419.17
IUPAC NameN-[(4-anilinophenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
SMILESCC(C)COc1ccc(C(=O)NC(=S)Nc2ccc(Nc3ccccc3)cc2)cc1
InChIInChI=1S/C24H25N3O2S/c1-17(2)16-29-22-14-8-18(9-15-22)23(28)27-24(30)26-21-12-10-20(11-13-21)25-19-6-4-3-5-7-19/h3-15,17,25H,16H2,1-2H3,(H2,26,27,28,30)
InChIKeyMFLUTBATEDZCBG-UHFFFAOYSA-N
XLogP5.59
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.55
LogP ≤ 55.59
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-[(4-benzamidophenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17235735
N-[[4-(2-methylpropoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 4956992
4-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide
CID 43887960
N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 4950091
N-[(4-anilinophenyl)carbamothioyl]-4-pentoxybenzamide
CID 4935589
3-(2-methylpropoxy)-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17140677
1-[4-(2-methylpropoxy)phenyl]-3-phenylthiourea
CID 4940469
N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17114635
3-ethoxy-N-[[4-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
CID 4957755
N-[[4-(2-methylpropoxy)phenyl]carbamothioyl]-2,2-diphenylacetamide
CID 4940733
N-methyl-2-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide
CID 17354128
N-[(4-methoxyphenyl)carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 17099390

Frequently Asked Questions

What is the IUPAC name of N-[(4-anilinophenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide?
The IUPAC name of N-[(4-anilinophenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide (CID 4937330) is N-[(4-anilinophenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide.
What is the SMILES notation for N-[(4-anilinophenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide?
The canonical SMILES for N-[(4-anilinophenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide is CC(C)COc1ccc(C(=O)NC(=S)Nc2ccc(Nc3ccccc3)cc2)cc1.
What is the InChIKey of N-[(4-anilinophenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide?
The InChIKey is MFLUTBATEDZCBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O2S/c1-17(2)16-29-22-14-8-18(9-15-22)23(28)27-24(30)26-21-12-10-20(11-13-21)25-19-6-4-3-5-7-19/h3-15,17,25H,16H2,1-2H3,(H2,26,27,28,30).
What are the key properties of N-[(4-anilinophenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide?
N-[(4-anilinophenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide has a molecular weight of 419.55 g/mol, XLogP of 5.59, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-anilinophenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide is sourced from PubChem (CID 4937330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).