3-[3-(3-carbamothioylphenoxy)propyl-methylamino]-N-methylpropanamide

C15H23N3O2S — CID 106915665

IUPAC3-[3-(3-carbamothioylphenoxy)propyl-methylamino]-N-methylpropanamide
SMILESCNC(=O)CCN(C)CCCOc1cccc(C(N)=S)c1
InChIInChI=1S/C15H23N3O2S/c1-17-14(19)7-9-18(2)8-4-10-20-13-6-3-5-12(11-13)15(16)21/h3,5-6,11H,4,7-10H2,1-2H3,(H2,16,21)(H,17,19)
InChIKeyBVZNXMFYBSFIJR-UHFFFAOYSA-N
MW309.44 g/mol
LogP1.16
Rot. Bonds9

About 3-[3-(3-carbamothioylphenoxy)propyl-methylamino]-N-methylpropanamide

3-[3-(3-carbamothioylphenoxy)propyl-methylamino]-N-methylpropanamide (PubChem CID 106915665) has the molecular formula C15H23N3O2S and a molecular weight of 309.44 g/mol. Its IUPAC name is 3-[3-(3-carbamothioylphenoxy)propyl-methylamino]-N-methylpropanamide.

Molecular Properties

Compound Name3-[3-(3-carbamothioylphenoxy)propyl-methylamino]-N-methylpropanamide
PubChem CID106915665
Molecular FormulaC15H23N3O2S
Molecular Weight309.44 g/mol
Exact Mass309.15
IUPAC Name3-[3-(3-carbamothioylphenoxy)propyl-methylamino]-N-methylpropanamide
SMILESCNC(=O)CCN(C)CCCOc1cccc(C(N)=S)c1
InChIInChI=1S/C15H23N3O2S/c1-17-14(19)7-9-18(2)8-4-10-20-13-6-3-5-12(11-13)15(16)21/h3,5-6,11H,4,7-10H2,1-2H3,(H2,16,21)(H,17,19)
InChIKeyBVZNXMFYBSFIJR-UHFFFAOYSA-N
XLogP1.16
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3-[3-[butyl(methyl)amino]propoxy]benzenecarbothioamide
CID 43290321
3-[3-[5-hydroxypentyl(methyl)amino]propoxy]benzenecarbothioamide
CID 107199816
3-[2-[3-(dimethylamino)propyl-methylamino]ethoxy]benzenecarbothioamide
CID 63694187
3-[2-[2-methoxyethyl(methyl)amino]ethoxy]benzenecarbothioamide
CID 61427151
3-[4-(methylamino)-4-oxobutoxy]benzoic acid
CID 63891368
3-[(3-carbamothioylphenyl)sulfonyl-methylamino]-N-methylpropanamide
CID 106915583
3-[3-[2-hydroxyethyl(methyl)amino]propoxy]benzoic acid
CID 20987555
3-[2-[(2-hydroxy-2-methylpropyl)-methylamino]ethoxy]benzenecarbothioamide
CID 79382237
3-[3-(aminomethyl)phenoxy]-N-methylpropanamide
CID 62324722
3-[2-[cyclopropylmethyl(methyl)amino]ethoxy]benzenecarbothioamide
CID 54884258
3-[3-[2-methoxyethyl(propan-2-yl)amino]propoxy]benzenecarbothioamide
CID 82938117
4-[3-(aminomethyl)phenoxy]-N-methylbutanamide
CID 63892226

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-carbamothioylphenoxy)propyl-methylamino]-N-methylpropanamide?
The IUPAC name of 3-[3-(3-carbamothioylphenoxy)propyl-methylamino]-N-methylpropanamide (CID 106915665) is 3-[3-(3-carbamothioylphenoxy)propyl-methylamino]-N-methylpropanamide.
What is the SMILES notation for 3-[3-(3-carbamothioylphenoxy)propyl-methylamino]-N-methylpropanamide?
The canonical SMILES for 3-[3-(3-carbamothioylphenoxy)propyl-methylamino]-N-methylpropanamide is CNC(=O)CCN(C)CCCOc1cccc(C(N)=S)c1.
What is the InChIKey of 3-[3-(3-carbamothioylphenoxy)propyl-methylamino]-N-methylpropanamide?
The InChIKey is BVZNXMFYBSFIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-17-14(19)7-9-18(2)8-4-10-20-13-6-3-5-12(11-13)15(16)21/h3,5-6,11H,4,7-10H2,1-2H3,(H2,16,21)(H,17,19).
What are the key properties of 3-[3-(3-carbamothioylphenoxy)propyl-methylamino]-N-methylpropanamide?
3-[3-(3-carbamothioylphenoxy)propyl-methylamino]-N-methylpropanamide has a molecular weight of 309.44 g/mol, XLogP of 1.16, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-carbamothioylphenoxy)propyl-methylamino]-N-methylpropanamide is sourced from PubChem (CID 106915665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).