3-[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide

C20H27N5OS — CID 111677596

IUPAC3-[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
SMILESC/N=C(/NCCC(=O)Nc1ccc(C)cn1)NCC(C)Sc1ccccc1
InChIInChI=1S/C20H27N5OS/c1-15-9-10-18(23-13-15)25-19(26)11-12-22-20(21-3)24-14-16(2)27-17-7-5-4-6-8-17/h4-10,13,16H,11-12,14H2,1-3H3,(H2,21,22,24)(H,23,25,26)
InChIKeyPHYZMLDZGVFCMK-UHFFFAOYSA-N
MW385.54 g/mol
LogP3.06
Rot. Bonds8

About 3-[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide

3-[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide (PubChem CID 111677596) has the molecular formula C20H27N5OS and a molecular weight of 385.54 g/mol. Its IUPAC name is 3-[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide.

Molecular Properties

Compound Name3-[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
PubChem CID111677596
Molecular FormulaC20H27N5OS
Molecular Weight385.54 g/mol
Exact Mass385.19
IUPAC Name3-[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
SMILESC/N=C(/NCCC(=O)Nc1ccc(C)cn1)NCC(C)Sc1ccccc1
InChIInChI=1S/C20H27N5OS/c1-15-9-10-18(23-13-15)25-19(26)11-12-22-20(21-3)24-14-16(2)27-17-7-5-4-6-8-17/h4-10,13,16H,11-12,14H2,1-3H3,(H2,21,22,24)(H,23,25,26)
InChIKeyPHYZMLDZGVFCMK-UHFFFAOYSA-N
XLogP3.06
TPSA78.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.54
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 111342855
3-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111135258
3-[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 111687166
3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 111326860
3-[[N-[2-(2-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111683641
3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111326859
3-[[N'-methyl-N-(5-methylhexyl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111579906
3-[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111248768
3-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111403348
3-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 111678822
N-(5-methyl-2-pyridinyl)-3-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]propanamide
CID 111194494
3-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 111266891

Frequently Asked Questions

What is the IUPAC name of 3-[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide?
The IUPAC name of 3-[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide (CID 111677596) is 3-[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide.
What is the SMILES notation for 3-[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide?
The canonical SMILES for 3-[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide is C/N=C(/NCCC(=O)Nc1ccc(C)cn1)NCC(C)Sc1ccccc1.
What is the InChIKey of 3-[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide?
The InChIKey is PHYZMLDZGVFCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5OS/c1-15-9-10-18(23-13-15)25-19(26)11-12-22-20(21-3)24-14-16(2)27-17-7-5-4-6-8-17/h4-10,13,16H,11-12,14H2,1-3H3,(H2,21,22,24)(H,23,25,26).
What are the key properties of 3-[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide?
3-[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide has a molecular weight of 385.54 g/mol, XLogP of 3.06, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide is sourced from PubChem (CID 111677596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).