2-[(3-carbamothioylphenyl)methyl-propylamino]-N-methylacetamide

C14H21N3OS — CID 54984391

IUPAC2-[(3-carbamothioylphenyl)methyl-propylamino]-N-methylacetamide
SMILESCCCN(CC(=O)NC)Cc1cccc(C(N)=S)c1
InChIInChI=1S/C14H21N3OS/c1-3-7-17(10-13(18)16-2)9-11-5-4-6-12(8-11)14(15)19/h4-6,8H,3,7,9-10H2,1-2H3,(H2,15,19)(H,16,18)
InChIKeyJHESAOVVZHORCI-UHFFFAOYSA-N
MW279.41 g/mol
LogP1.28
Rot. Bonds7

About 2-[(3-carbamothioylphenyl)methyl-propylamino]-N-methylacetamide

2-[(3-carbamothioylphenyl)methyl-propylamino]-N-methylacetamide (PubChem CID 54984391) has the molecular formula C14H21N3OS and a molecular weight of 279.41 g/mol. Its IUPAC name is 2-[(3-carbamothioylphenyl)methyl-propylamino]-N-methylacetamide.

Molecular Properties

Compound Name2-[(3-carbamothioylphenyl)methyl-propylamino]-N-methylacetamide
PubChem CID54984391
Molecular FormulaC14H21N3OS
Molecular Weight279.41 g/mol
Exact Mass279.14
IUPAC Name2-[(3-carbamothioylphenyl)methyl-propylamino]-N-methylacetamide
SMILESCCCN(CC(=O)NC)Cc1cccc(C(N)=S)c1
InChIInChI=1S/C14H21N3OS/c1-3-7-17(10-13(18)16-2)9-11-5-4-6-12(8-11)14(15)19/h4-6,8H,3,7,9-10H2,1-2H3,(H2,15,19)(H,16,18)
InChIKeyJHESAOVVZHORCI-UHFFFAOYSA-N
XLogP1.28
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 51.28
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

2-[(3-aminophenyl)methyl-propylamino]-N-methylacetamide
CID 43459714
3-[(dipropylamino)methyl]benzamide
CID 82041313
2-[(4-hydroxy-3,5-dimethylphenyl)methyl-propylamino]-N-methylacetamide
CID 82986749
3-[(dipropylamino)methyl]benzoyl chloride
CID 54263377
methyl N-[(3-carbamothioylphenyl)methyl]-N-methylcarbamate
CID 62967038
1-[3-[(dipropylamino)methyl]phenyl]-2-hydroxyethanone
CID 22569822
3-[[ethyl(2-methylpropyl)amino]methyl]benzenecarbothioamide
CID 43273731
3-[[ethyl(propyl)sulfamoyl]methyl]benzenecarbothioamide
CID 54897325
3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide
CID 55011184
3-(chloromethyl)-N-[2-(methylamino)-2-oxoethyl]-N-propylbenzamide
CID 54916209
2-[(3-aminophenyl)methyl-propylamino]-N-tert-butylacetamide
CID 43459726
2-[(3-carbamothioylphenyl)methyl-methylamino]-N-propylpropanamide
CID 62966542

Frequently Asked Questions

What is the IUPAC name of 2-[(3-carbamothioylphenyl)methyl-propylamino]-N-methylacetamide?
The IUPAC name of 2-[(3-carbamothioylphenyl)methyl-propylamino]-N-methylacetamide (CID 54984391) is 2-[(3-carbamothioylphenyl)methyl-propylamino]-N-methylacetamide.
What is the SMILES notation for 2-[(3-carbamothioylphenyl)methyl-propylamino]-N-methylacetamide?
The canonical SMILES for 2-[(3-carbamothioylphenyl)methyl-propylamino]-N-methylacetamide is CCCN(CC(=O)NC)Cc1cccc(C(N)=S)c1.
What is the InChIKey of 2-[(3-carbamothioylphenyl)methyl-propylamino]-N-methylacetamide?
The InChIKey is JHESAOVVZHORCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3OS/c1-3-7-17(10-13(18)16-2)9-11-5-4-6-12(8-11)14(15)19/h4-6,8H,3,7,9-10H2,1-2H3,(H2,15,19)(H,16,18).
What are the key properties of 2-[(3-carbamothioylphenyl)methyl-propylamino]-N-methylacetamide?
2-[(3-carbamothioylphenyl)methyl-propylamino]-N-methylacetamide has a molecular weight of 279.41 g/mol, XLogP of 1.28, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-carbamothioylphenyl)methyl-propylamino]-N-methylacetamide is sourced from PubChem (CID 54984391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).