N-[[4-(butanoylamino)phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide

C22H27N3O3S — CID 17202804

IUPACN-[[4-(butanoylamino)phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide
SMILESCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2cccc(OCC(C)C)c2)cc1
InChIInChI=1S/C22H27N3O3S/c1-4-6-20(26)23-17-9-11-18(12-10-17)24-22(29)25-21(27)16-7-5-8-19(13-16)28-14-15(2)3/h5,7-13,15H,4,6,14H2,1-3H3,(H,23,26)(H2,24,25,27,29)
InChIKeyLOBNKVIBQUJXQC-UHFFFAOYSA-N
MW413.54 g/mol
LogP4.59
Rot. Bonds8

About N-[[4-(butanoylamino)phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide

N-[[4-(butanoylamino)phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide (PubChem CID 17202804) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is N-[[4-(butanoylamino)phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide.

Molecular Properties

Compound NameN-[[4-(butanoylamino)phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide
PubChem CID17202804
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC NameN-[[4-(butanoylamino)phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide
SMILESCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2cccc(OCC(C)C)c2)cc1
InChIInChI=1S/C22H27N3O3S/c1-4-6-20(26)23-17-9-11-18(12-10-17)24-22(29)25-21(27)16-7-5-8-19(13-16)28-14-15(2)3/h5,7-13,15H,4,6,14H2,1-3H3,(H,23,26)(H2,24,25,27,29)
InChIKeyLOBNKVIBQUJXQC-UHFFFAOYSA-N
XLogP4.59
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 54.59
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

3-ethoxy-N-[[4-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
CID 4957755
N-[(4-methoxyphenyl)carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 17099390
3-(2-methylpropoxy)-N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide
CID 17140799
3-(2-methylpropoxy)-N-[[4-(propylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17219220
3-(2-methylpropoxy)-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17140677
N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 17140621
N-[(3,5-dichlorophenyl)carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 17140531
N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 46760781
N-[[3-(butanoylamino)phenyl]carbamothioyl]-3-butan-2-yloxybenzamide
CID 17187764
N-[[4-(propanoylamino)phenyl]carbamothioyl]-3-propoxybenzamide
CID 2184986
N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-3-propoxybenzamide
CID 4960395
N-[[4-(butanoylamino)phenyl]carbamothioyl]-3,5-diethoxybenzamide
CID 3769873

Frequently Asked Questions

What is the IUPAC name of N-[[4-(butanoylamino)phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide?
The IUPAC name of N-[[4-(butanoylamino)phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide (CID 17202804) is N-[[4-(butanoylamino)phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide.
What is the SMILES notation for N-[[4-(butanoylamino)phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide?
The canonical SMILES for N-[[4-(butanoylamino)phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide is CCCC(=O)Nc1ccc(NC(=S)NC(=O)c2cccc(OCC(C)C)c2)cc1.
What is the InChIKey of N-[[4-(butanoylamino)phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide?
The InChIKey is LOBNKVIBQUJXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-4-6-20(26)23-17-9-11-18(12-10-17)24-22(29)25-21(27)16-7-5-8-19(13-16)28-14-15(2)3/h5,7-13,15H,4,6,14H2,1-3H3,(H,23,26)(H2,24,25,27,29).
What are the key properties of N-[[4-(butanoylamino)phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide?
N-[[4-(butanoylamino)phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide has a molecular weight of 413.54 g/mol, XLogP of 4.59, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(butanoylamino)phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide is sourced from PubChem (CID 17202804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).