N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-methylbutanamide

C17H25N3O2S — CID 46760710

IUPACN-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-methylbutanamide
SMILESCC(C)CC(=O)NC(=S)Nc1ccc(CCC(=O)N(C)C)cc1
InChIInChI=1S/C17H25N3O2S/c1-12(2)11-15(21)19-17(23)18-14-8-5-13(6-9-14)7-10-16(22)20(3)4/h5-6,8-9,12H,7,10-11H2,1-4H3,(H2,18,19,21,23)
InChIKeySDNJJDRBQXAFNU-UHFFFAOYSA-N
MW335.47 g/mol
LogP2.57
Rot. Bonds6

About N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-methylbutanamide

N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-methylbutanamide (PubChem CID 46760710) has the molecular formula C17H25N3O2S and a molecular weight of 335.47 g/mol. Its IUPAC name is N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-methylbutanamide
PubChem CID46760710
Molecular FormulaC17H25N3O2S
Molecular Weight335.47 g/mol
Exact Mass335.17
IUPAC NameN-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-methylbutanamide
SMILESCC(C)CC(=O)NC(=S)Nc1ccc(CCC(=O)N(C)C)cc1
InChIInChI=1S/C17H25N3O2S/c1-12(2)11-15(21)19-17(23)18-14-8-5-13(6-9-14)7-10-16(22)20(3)4/h5-6,8-9,12H,7,10-11H2,1-4H3,(H2,18,19,21,23)
InChIKeySDNJJDRBQXAFNU-UHFFFAOYSA-N
XLogP2.57
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide
CID 46760696
3,5-dichloro-N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide
CID 46760777
N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-2-methylbenzamide
CID 46760697
2-bromo-N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide
CID 46760702
N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 46760781
N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 46760783
3-[4-[[2-(dimethylamino)acetyl]amino]phenyl]-N,N-dimethylpropanamide
CID 54844057
3-methyl-N-[4-(propanoylcarbamothioylamino)phenyl]butanamide
CID 4635790
3-bromo-N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 46760761
N-[4-[3-(dimethylamino)-3-oxopropyl]phenyl]-3-phenylpropanamide
CID 42643106
N-[4-[[2-(4-methoxyphenyl)acetyl]carbamothioylamino]phenyl]-3-methylbutanamide
CID 17194244
N-[4-[3-(dimethylamino)-3-oxopropyl]phenyl]-2,2-dimethylpropanamide
CID 46760394

Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-methylbutanamide?
The IUPAC name of N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-methylbutanamide (CID 46760710) is N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-methylbutanamide.
What is the SMILES notation for N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-methylbutanamide?
The canonical SMILES for N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-methylbutanamide is CC(C)CC(=O)NC(=S)Nc1ccc(CCC(=O)N(C)C)cc1.
What is the InChIKey of N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-methylbutanamide?
The InChIKey is SDNJJDRBQXAFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2S/c1-12(2)11-15(21)19-17(23)18-14-8-5-13(6-9-14)7-10-16(22)20(3)4/h5-6,8-9,12H,7,10-11H2,1-4H3,(H2,18,19,21,23).
What are the key properties of N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-methylbutanamide?
N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-methylbutanamide has a molecular weight of 335.47 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-methylbutanamide is sourced from PubChem (CID 46760710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).