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

C23H29N3O3S — CID 46760781

IUPACN-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide
SMILESCC(C)COc1cccc(C(=O)NC(=S)Nc2ccc(CCC(=O)N(C)C)cc2)c1
InChIInChI=1S/C23H29N3O3S/c1-16(2)15-29-20-7-5-6-18(14-20)22(28)25-23(30)24-19-11-8-17(9-12-19)10-13-21(27)26(3)4/h5-9,11-12,14,16H,10,13,15H2,1-4H3,(H2,24,25,28,30)
InChIKeyPNLGBTAHZLASTJ-UHFFFAOYSA-N
MW427.57 g/mol
LogP3.87
Rot. Bonds8

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

N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide (PubChem CID 46760781) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide.

Molecular Properties

Compound NameN-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide
PubChem CID46760781
Molecular FormulaC23H29N3O3S
Molecular Weight427.57 g/mol
Exact Mass427.19
IUPAC NameN-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide
SMILESCC(C)COc1cccc(C(=O)NC(=S)Nc2ccc(CCC(=O)N(C)C)cc2)c1
InChIInChI=1S/C23H29N3O3S/c1-16(2)15-29-20-7-5-6-18(14-20)22(28)25-23(30)24-19-11-8-17(9-12-19)10-13-21(27)26(3)4/h5-9,11-12,14,16H,10,13,15H2,1-4H3,(H2,24,25,28,30)
InChIKeyPNLGBTAHZLASTJ-UHFFFAOYSA-N
XLogP3.87
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 46760783
N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 46760745
3-bromo-N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 46760761
3-ethoxy-N-[[4-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
CID 4957755
N-[(4-methoxyphenyl)carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 17099390
N-[[4-(butanoylamino)phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 17202804
3-(2-methylpropoxy)-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17140677
3-butan-2-yloxy-N-[[3-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide
CID 43912172
N-[(3,5-dichlorophenyl)carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 17140531
N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 17140621
N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-nitrobenzamide
CID 46760674
3-(2-methylpropoxy)-N-[[4-(propylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17219220

Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide?
The IUPAC name of N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide (CID 46760781) is N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide.
What is the SMILES notation for N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide?
The canonical SMILES for N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide is CC(C)COc1cccc(C(=O)NC(=S)Nc2ccc(CCC(=O)N(C)C)cc2)c1.
What is the InChIKey of N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide?
The InChIKey is PNLGBTAHZLASTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3S/c1-16(2)15-29-20-7-5-6-18(14-20)22(28)25-23(30)24-19-11-8-17(9-12-19)10-13-21(27)26(3)4/h5-9,11-12,14,16H,10,13,15H2,1-4H3,(H2,24,25,28,30).
What are the key properties of N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide?
N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide has a molecular weight of 427.57 g/mol, XLogP of 3.87, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide is sourced from PubChem (CID 46760781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).