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

C20H23N3O2S — CID 46760697

IUPACN-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NC(=S)Nc1ccc(CCC(=O)N(C)C)cc1
InChIInChI=1S/C20H23N3O2S/c1-14-6-4-5-7-17(14)19(25)22-20(26)21-16-11-8-15(9-12-16)10-13-18(24)23(2)3/h4-9,11-12H,10,13H2,1-3H3,(H2,21,22,25,26)
InChIKeyRVYJZVQKEOOYRT-UHFFFAOYSA-N
MW369.49 g/mol
LogP3.14
Rot. Bonds5

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

N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-2-methylbenzamide (PubChem CID 46760697) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-2-methylbenzamide
PubChem CID46760697
Molecular FormulaC20H23N3O2S
Molecular Weight369.49 g/mol
Exact Mass369.15
IUPAC NameN-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NC(=S)Nc1ccc(CCC(=O)N(C)C)cc1
InChIInChI=1S/C20H23N3O2S/c1-14-6-4-5-7-17(14)19(25)22-20(26)21-16-11-8-15(9-12-16)10-13-18(24)23(2)3/h4-9,11-12H,10,13H2,1-3H3,(H2,21,22,25,26)
InChIKeyRVYJZVQKEOOYRT-UHFFFAOYSA-N
XLogP3.14
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-2-methylbenzamide with MolForge

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Related Compounds

N-[4-[3-(dimethylamino)-3-oxopropyl]phenyl]-2-methylbenzamide
CID 46760313
2-bromo-N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide
CID 46760702
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
2-methyl-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide
CID 1139481
N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-methylbutanamide
CID 46760710
N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 46760745
N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-nitrobenzamide
CID 46760674
N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 46760783
N-[4-[(2-ethoxybenzoyl)carbamothioylamino]phenyl]-2-methylbenzamide
CID 17251773
2-methyl-N-[(4-methylsulfonylphenyl)carbamothioyl]benzamide
CID 89089793
N-[4-[3-(dimethylamino)-3-oxopropyl]phenyl]-3-phenylpropanamide
CID 42643106

Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-2-methylbenzamide?
The IUPAC name of N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-2-methylbenzamide (CID 46760697) is N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-2-methylbenzamide.
What is the SMILES notation for N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-2-methylbenzamide?
The canonical SMILES for N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-2-methylbenzamide is Cc1ccccc1C(=O)NC(=S)Nc1ccc(CCC(=O)N(C)C)cc1.
What is the InChIKey of N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-2-methylbenzamide?
The InChIKey is RVYJZVQKEOOYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S/c1-14-6-4-5-7-17(14)19(25)22-20(26)21-16-11-8-15(9-12-16)10-13-18(24)23(2)3/h4-9,11-12H,10,13H2,1-3H3,(H2,21,22,25,26).
What are the key properties of N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-2-methylbenzamide?
N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-2-methylbenzamide has a molecular weight of 369.49 g/mol, XLogP of 3.14, 5 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]-2-methylbenzamide is sourced from PubChem (CID 46760697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).