2-[(3-amino-3-sulfanylidenepropyl)-cyclopropylamino]-N-(3-methoxypropyl)propanamide

C13H25N3O2S — CID 54997625

IUPAC2-[(3-amino-3-sulfanylidenepropyl)-cyclopropylamino]-N-(3-methoxypropyl)propanamide
SMILESCOCCCNC(=O)C(C)N(CCC(N)=S)C1CC1
InChIInChI=1S/C13H25N3O2S/c1-10(13(17)15-7-3-9-18-2)16(11-4-5-11)8-6-12(14)19/h10-11H,3-9H2,1-2H3,(H2,14,19)(H,15,17)
InChIKeyPOXKORXATURCML-UHFFFAOYSA-N
MW287.43 g/mol
LogP0.67
Rot. Bonds10

About 2-[(3-amino-3-sulfanylidenepropyl)-cyclopropylamino]-N-(3-methoxypropyl)propanamide

2-[(3-amino-3-sulfanylidenepropyl)-cyclopropylamino]-N-(3-methoxypropyl)propanamide (PubChem CID 54997625) has the molecular formula C13H25N3O2S and a molecular weight of 287.43 g/mol. Its IUPAC name is 2-[(3-amino-3-sulfanylidenepropyl)-cyclopropylamino]-N-(3-methoxypropyl)propanamide.

Molecular Properties

Compound Name2-[(3-amino-3-sulfanylidenepropyl)-cyclopropylamino]-N-(3-methoxypropyl)propanamide
PubChem CID54997625
Molecular FormulaC13H25N3O2S
Molecular Weight287.43 g/mol
Exact Mass287.17
IUPAC Name2-[(3-amino-3-sulfanylidenepropyl)-cyclopropylamino]-N-(3-methoxypropyl)propanamide
SMILESCOCCCNC(=O)C(C)N(CCC(N)=S)C1CC1
InChIInChI=1S/C13H25N3O2S/c1-10(13(17)15-7-3-9-18-2)16(11-4-5-11)8-6-12(14)19/h10-11H,3-9H2,1-2H3,(H2,14,19)(H,15,17)
InChIKeyPOXKORXATURCML-UHFFFAOYSA-N
XLogP0.67
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 50.67
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

2-[(3-amino-3-sulfanylidenepropyl)-cyclopropylamino]-N-propan-2-ylpropanamide
CID 54997575
2-[3-aminopropyl(cyclopropyl)amino]-N-(2-methoxyethyl)propanamide
CID 43137532
2-[(3-amino-3-sulfanylidenepropyl)-cyclopropylamino]-N-tert-butylpropanamide
CID 54997777
2-[cyclopropyl(piperidin-2-ylmethyl)amino]-N-(3-methoxypropyl)propanamide
CID 106631734
3-[cyclopropyl(2-methoxyethyl)amino]butanethioamide
CID 61451186
2-[(4-aminocyclohexyl)-propylamino]-N-propylpropanamide
CID 79112238
ethyl 2-[(3-amino-3-sulfanylidenepropyl)-cyclopropylamino]butanoate
CID 64663364
2-[3-aminopropyl(cyclopropyl)amino]-N-carbamoylpropanamide
CID 43137524
N-(4-aminophenyl)-2-[cyclopropyl(2-methoxyethyl)amino]propanamide
CID 61450272
N-(3-methoxypropyl)-2-[methyl(pyrrolidin-3-yl)amino]propanamide
CID 63301691
N-(3-methoxypropyl)-2-[(2-methylcyclohexyl)methylamino]propanamide
CID 55013493
carbamothioic S-acid;O-methyl N-(3-methoxypropyl)carbamothioate
CID 88720179

Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-3-sulfanylidenepropyl)-cyclopropylamino]-N-(3-methoxypropyl)propanamide?
The IUPAC name of 2-[(3-amino-3-sulfanylidenepropyl)-cyclopropylamino]-N-(3-methoxypropyl)propanamide (CID 54997625) is 2-[(3-amino-3-sulfanylidenepropyl)-cyclopropylamino]-N-(3-methoxypropyl)propanamide.
What is the SMILES notation for 2-[(3-amino-3-sulfanylidenepropyl)-cyclopropylamino]-N-(3-methoxypropyl)propanamide?
The canonical SMILES for 2-[(3-amino-3-sulfanylidenepropyl)-cyclopropylamino]-N-(3-methoxypropyl)propanamide is COCCCNC(=O)C(C)N(CCC(N)=S)C1CC1.
What is the InChIKey of 2-[(3-amino-3-sulfanylidenepropyl)-cyclopropylamino]-N-(3-methoxypropyl)propanamide?
The InChIKey is POXKORXATURCML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2S/c1-10(13(17)15-7-3-9-18-2)16(11-4-5-11)8-6-12(14)19/h10-11H,3-9H2,1-2H3,(H2,14,19)(H,15,17).
What are the key properties of 2-[(3-amino-3-sulfanylidenepropyl)-cyclopropylamino]-N-(3-methoxypropyl)propanamide?
2-[(3-amino-3-sulfanylidenepropyl)-cyclopropylamino]-N-(3-methoxypropyl)propanamide has a molecular weight of 287.43 g/mol, XLogP of 0.67, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-3-sulfanylidenepropyl)-cyclopropylamino]-N-(3-methoxypropyl)propanamide is sourced from PubChem (CID 54997625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).