N-[[4-[2-(dimethylamino)-2-oxoethyl]phenyl]carbamothioyl]octanamide

C19H29N3O2S — CID 43915035

IUPACN-[[4-[2-(dimethylamino)-2-oxoethyl]phenyl]carbamothioyl]octanamide
SMILESCCCCCCCC(=O)NC(=S)Nc1ccc(CC(=O)N(C)C)cc1
InChIInChI=1S/C19H29N3O2S/c1-4-5-6-7-8-9-17(23)21-19(25)20-16-12-10-15(11-13-16)14-18(24)22(2)3/h10-13H,4-9,14H2,1-3H3,(H2,20,21,23,25)
InChIKeyFGEDTCGPOZSWDY-UHFFFAOYSA-N
MW363.53 g/mol
LogP3.49
Rot. Bonds9

About N-[[4-[2-(dimethylamino)-2-oxoethyl]phenyl]carbamothioyl]octanamide

N-[[4-[2-(dimethylamino)-2-oxoethyl]phenyl]carbamothioyl]octanamide (PubChem CID 43915035) has the molecular formula C19H29N3O2S and a molecular weight of 363.53 g/mol. Its IUPAC name is N-[[4-[2-(dimethylamino)-2-oxoethyl]phenyl]carbamothioyl]octanamide.

Molecular Properties

Compound NameN-[[4-[2-(dimethylamino)-2-oxoethyl]phenyl]carbamothioyl]octanamide
PubChem CID43915035
Molecular FormulaC19H29N3O2S
Molecular Weight363.53 g/mol
Exact Mass363.20
IUPAC NameN-[[4-[2-(dimethylamino)-2-oxoethyl]phenyl]carbamothioyl]octanamide
SMILESCCCCCCCC(=O)NC(=S)Nc1ccc(CC(=O)N(C)C)cc1
InChIInChI=1S/C19H29N3O2S/c1-4-5-6-7-8-9-17(23)21-19(25)20-16-12-10-15(11-13-16)14-18(24)22(2)3/h10-13H,4-9,14H2,1-3H3,(H2,20,21,23,25)
InChIKeyFGEDTCGPOZSWDY-UHFFFAOYSA-N
XLogP3.49
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.53
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(propanoylamino)phenyl]carbamothioyl]tetradecanamide
CID 54791172
4-(heptanoylcarbamothioylamino)-N,N-dimethylbenzamide
CID 54788949
N-[(4-bromophenyl)carbamothioyl]heptanamide
CID 54789223
N-[(4-bromophenyl)carbamothioyl]tetradecanamide
CID 54791999
N-[(4-bromophenyl)carbamothioyl]decanamide
CID 4599509
N-[(4-fluorophenyl)carbamothioyl]tetradecanamide
CID 54792031
N-[(4-chlorophenyl)carbamothioyl]octanamide
CID 4958861
N-[(4-chlorophenyl)carbamothioyl]heptanamide
CID 54789157
N-[(4-ethoxyphenyl)carbamothioyl]tetradecanamide
CID 54791972
N-[(4-acetylphenyl)carbamothioyl]tetradecanamide
CID 54791973
N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]hexanamide
CID 17100521
N-[(4-acetamidophenyl)carbamothioyl]pentanamide
CID 4925620

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-(dimethylamino)-2-oxoethyl]phenyl]carbamothioyl]octanamide?
The IUPAC name of N-[[4-[2-(dimethylamino)-2-oxoethyl]phenyl]carbamothioyl]octanamide (CID 43915035) is N-[[4-[2-(dimethylamino)-2-oxoethyl]phenyl]carbamothioyl]octanamide.
What is the SMILES notation for N-[[4-[2-(dimethylamino)-2-oxoethyl]phenyl]carbamothioyl]octanamide?
The canonical SMILES for N-[[4-[2-(dimethylamino)-2-oxoethyl]phenyl]carbamothioyl]octanamide is CCCCCCCC(=O)NC(=S)Nc1ccc(CC(=O)N(C)C)cc1.
What is the InChIKey of N-[[4-[2-(dimethylamino)-2-oxoethyl]phenyl]carbamothioyl]octanamide?
The InChIKey is FGEDTCGPOZSWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2S/c1-4-5-6-7-8-9-17(23)21-19(25)20-16-12-10-15(11-13-16)14-18(24)22(2)3/h10-13H,4-9,14H2,1-3H3,(H2,20,21,23,25).
What are the key properties of N-[[4-[2-(dimethylamino)-2-oxoethyl]phenyl]carbamothioyl]octanamide?
N-[[4-[2-(dimethylamino)-2-oxoethyl]phenyl]carbamothioyl]octanamide has a molecular weight of 363.53 g/mol, XLogP of 3.49, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-(dimethylamino)-2-oxoethyl]phenyl]carbamothioyl]octanamide is sourced from PubChem (CID 43915035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).