2-[(3-carbamothioylphenyl)methyl-methylamino]-N-propylpropanamide

C15H23N3OS — CID 62966542

IUPAC2-[(3-carbamothioylphenyl)methyl-methylamino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(C)Cc1cccc(C(N)=S)c1
InChIInChI=1S/C15H23N3OS/c1-4-8-17-15(19)11(2)18(3)10-12-6-5-7-13(9-12)14(16)20/h5-7,9,11H,4,8,10H2,1-3H3,(H2,16,20)(H,17,19)
InChIKeyPZPCBUNZQXSYTA-UHFFFAOYSA-N
MW293.44 g/mol
LogP1.67
Rot. Bonds7

About 2-[(3-carbamothioylphenyl)methyl-methylamino]-N-propylpropanamide

2-[(3-carbamothioylphenyl)methyl-methylamino]-N-propylpropanamide (PubChem CID 62966542) has the molecular formula C15H23N3OS and a molecular weight of 293.44 g/mol. Its IUPAC name is 2-[(3-carbamothioylphenyl)methyl-methylamino]-N-propylpropanamide.

Molecular Properties

Compound Name2-[(3-carbamothioylphenyl)methyl-methylamino]-N-propylpropanamide
PubChem CID62966542
Molecular FormulaC15H23N3OS
Molecular Weight293.44 g/mol
Exact Mass293.16
IUPAC Name2-[(3-carbamothioylphenyl)methyl-methylamino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(C)Cc1cccc(C(N)=S)c1
InChIInChI=1S/C15H23N3OS/c1-4-8-17-15(19)11(2)18(3)10-12-6-5-7-13(9-12)14(16)20/h5-7,9,11H,4,8,10H2,1-3H3,(H2,16,20)(H,17,19)
InChIKeyPZPCBUNZQXSYTA-UHFFFAOYSA-N
XLogP1.67
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.44
LogP ≤ 51.67
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

ethyl 2-[(3-carbamothioylphenyl)methyl-methylamino]pentanoate
CID 83039317
2-[(4-aminophenyl)methyl-methylamino]-N-propylpropanamide
CID 43383798
methyl N-[(3-carbamothioylphenyl)methyl]-N-methylcarbamate
CID 62967038
methyl 3-[[methyl-[(2R)-1-(methylamino)-1-oxopropan-2-yl]amino]methyl]benzoate
CID 95202904
3-[[methyl(propan-2-ylsulfamoyl)amino]methyl]benzenecarbothioamide
CID 114808335
2-[[3-(aminomethyl)phenyl]methyl-methylamino]-N-(3-methoxypropyl)propanamide
CID 43248778
2-[(3-carbamothioylphenyl)methyl-propylamino]-N-methylacetamide
CID 54984391
N-[(3-carbamothioylphenyl)methyl]-N-methylheptanamide
CID 114752780
N,N-dimethyl-3-[[(R)-[(2R)-1-oxo-1-(propylamino)propan-2-yl]sulfinyl]methyl]benzamide
CID 96548308
N-[(3-carbamothioylphenyl)methyl]-N-methyl-2-propan-2-yloxyacetamide
CID 112602723
3-[[butan-2-yl(methyl)amino]methyl]benzohydrazide
CID 63573622
3-[[ethyl(2-methylpropyl)amino]methyl]benzenecarbothioamide
CID 43273731

Frequently Asked Questions

What is the IUPAC name of 2-[(3-carbamothioylphenyl)methyl-methylamino]-N-propylpropanamide?
The IUPAC name of 2-[(3-carbamothioylphenyl)methyl-methylamino]-N-propylpropanamide (CID 62966542) is 2-[(3-carbamothioylphenyl)methyl-methylamino]-N-propylpropanamide.
What is the SMILES notation for 2-[(3-carbamothioylphenyl)methyl-methylamino]-N-propylpropanamide?
The canonical SMILES for 2-[(3-carbamothioylphenyl)methyl-methylamino]-N-propylpropanamide is CCCNC(=O)C(C)N(C)Cc1cccc(C(N)=S)c1.
What is the InChIKey of 2-[(3-carbamothioylphenyl)methyl-methylamino]-N-propylpropanamide?
The InChIKey is PZPCBUNZQXSYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3OS/c1-4-8-17-15(19)11(2)18(3)10-12-6-5-7-13(9-12)14(16)20/h5-7,9,11H,4,8,10H2,1-3H3,(H2,16,20)(H,17,19).
What are the key properties of 2-[(3-carbamothioylphenyl)methyl-methylamino]-N-propylpropanamide?
2-[(3-carbamothioylphenyl)methyl-methylamino]-N-propylpropanamide has a molecular weight of 293.44 g/mol, XLogP of 1.67, 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-methylamino]-N-propylpropanamide is sourced from PubChem (CID 62966542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).