N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-propan-2-yloxybenzamide

C22H27N3O3S — CID 46760783

IUPACN-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
SMILESCC(C)Oc1cccc(C(=O)NC(=S)Nc2ccc(CCC(=O)N(C)C)cc2)c1
InChIInChI=1S/C22H27N3O3S/c1-15(2)28-19-7-5-6-17(14-19)21(27)24-22(29)23-18-11-8-16(9-12-18)10-13-20(26)25(3)4/h5-9,11-12,14-15H,10,13H2,1-4H3,(H2,23,24,27,29)
InChIKeyGTDXTIVLMDFMKD-UHFFFAOYSA-N
MW413.54 g/mol
LogP3.62
Rot. Bonds7

About N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-propan-2-yloxybenzamide

N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-propan-2-yloxybenzamide (PubChem CID 46760783) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
PubChem CID46760783
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC NameN-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
SMILESCC(C)Oc1cccc(C(=O)NC(=S)Nc2ccc(CCC(=O)N(C)C)cc2)c1
InChIInChI=1S/C22H27N3O3S/c1-15(2)28-19-7-5-6-17(14-19)21(27)24-22(29)23-18-11-8-16(9-12-18)10-13-20(26)25(3)4/h5-9,11-12,14-15H,10,13H2,1-4H3,(H2,23,24,27,29)
InChIKeyGTDXTIVLMDFMKD-UHFFFAOYSA-N
XLogP3.62
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 53.62
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-(2-methylpropoxy)benzamide
CID 46760781
N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 46760745
3-butan-2-yloxy-N-[[3-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide
CID 43912172
N-(phenylcarbamothioyl)-3-propan-2-yloxybenzamide
CID 823875
N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-nitrobenzamide
CID 46760674
N-[(4-carbamoylphenyl)carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142636
4-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzoate
CID 7316263
N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142762
3,5-dichloro-N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide
CID 46760777
N-[4-[3-(dimethylamino)-3-oxopropyl]phenyl]-3-propoxybenzamide
CID 46760461
4-tert-butyl-N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide
CID 46760696
3-bromo-N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 46760761

Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-propan-2-yloxybenzamide?
The IUPAC name of N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-propan-2-yloxybenzamide (CID 46760783) is N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-propan-2-yloxybenzamide.
What is the SMILES notation for N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-propan-2-yloxybenzamide?
The canonical SMILES for N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-propan-2-yloxybenzamide is CC(C)Oc1cccc(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-propan-2-yloxybenzamide?
The InChIKey is GTDXTIVLMDFMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-15(2)28-19-7-5-6-17(14-19)21(27)24-22(29)23-18-11-8-16(9-12-18)10-13-20(26)25(3)4/h5-9,11-12,14-15H,10,13H2,1-4H3,(H2,23,24,27,29).
What are the key properties of N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-propan-2-yloxybenzamide?
N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-propan-2-yloxybenzamide has a molecular weight of 413.54 g/mol, XLogP of 3.62, 7 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-propan-2-yloxybenzamide is sourced from PubChem (CID 46760783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).