2-[(3-amino-3-sulfanylidenepropyl)-cyclopropylamino]-N-tert-butylpropanamide

C13H25N3OS — CID 54997777

IUPAC2-[(3-amino-3-sulfanylidenepropyl)-cyclopropylamino]-N-tert-butylpropanamide
SMILESCC(C(=O)NC(C)(C)C)N(CCC(N)=S)C1CC1
InChIInChI=1S/C13H25N3OS/c1-9(12(17)15-13(2,3)4)16(10-5-6-10)8-7-11(14)18/h9-10H,5-8H2,1-4H3,(H2,14,18)(H,15,17)
InChIKeyNNHNHNHUYHDMJD-UHFFFAOYSA-N
MW271.43 g/mol
LogP1.43
Rot. Bonds6

About 2-[(3-amino-3-sulfanylidenepropyl)-cyclopropylamino]-N-tert-butylpropanamide

2-[(3-amino-3-sulfanylidenepropyl)-cyclopropylamino]-N-tert-butylpropanamide (PubChem CID 54997777) has the molecular formula C13H25N3OS and a molecular weight of 271.43 g/mol. Its IUPAC name is 2-[(3-amino-3-sulfanylidenepropyl)-cyclopropylamino]-N-tert-butylpropanamide.

Molecular Properties

Compound Name2-[(3-amino-3-sulfanylidenepropyl)-cyclopropylamino]-N-tert-butylpropanamide
PubChem CID54997777
Molecular FormulaC13H25N3OS
Molecular Weight271.43 g/mol
Exact Mass271.17
IUPAC Name2-[(3-amino-3-sulfanylidenepropyl)-cyclopropylamino]-N-tert-butylpropanamide
SMILESCC(C(=O)NC(C)(C)C)N(CCC(N)=S)C1CC1
InChIInChI=1S/C13H25N3OS/c1-9(12(17)15-13(2,3)4)16(10-5-6-10)8-7-11(14)18/h9-10H,5-8H2,1-4H3,(H2,14,18)(H,15,17)
InChIKeyNNHNHNHUYHDMJD-UHFFFAOYSA-N
XLogP1.43
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.43
LogP ≤ 51.43
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-amino-3-sulfanylidenepropyl)-cyclopropylamino]-N-propan-2-ylpropanamide
CID 54997575
2-[(3-amino-3-sulfanylidenepropyl)-cyclopropylamino]-N-(3-methoxypropyl)propanamide
CID 54997625
2-[3-aminopropyl(cyclohexyl)amino]-N-tert-butylpropanamide
CID 43137650
2-[(3-amino-3-sulfanylidenepropyl)-cyclopropylamino]-N-tert-butylacetamide
CID 54997633
N-tert-butyl-2-[cyclopropyl(piperidin-2-ylmethyl)amino]propanamide
CID 106631536
N-tert-butyl-2-[propyl(pyrrolidin-3-yl)amino]propanamide
CID 63304566
ethyl 2-[(3-amino-3-sulfanylidenepropyl)-cyclopropylamino]butanoate
CID 64663364
2-[2-aminoethyl(cyclopentyl)amino]-N-(2-methylbutan-2-yl)propanamide
CID 63760066
2-[3-aminopropyl(cyclopropyl)amino]-N-carbamoylpropanamide
CID 43137524
2-[(4-aminocyclohexyl)-ethylamino]-N-(2-methylbutan-2-yl)propanamide
CID 79115626
N-tert-butyl-2-[methyl-[4-(methylamino)cyclohexyl]amino]propanamide
CID 79122141
N-tert-butyl-2-[ethyl(piperidin-3-yl)amino]propanamide
CID 55244726

Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-3-sulfanylidenepropyl)-cyclopropylamino]-N-tert-butylpropanamide?
The IUPAC name of 2-[(3-amino-3-sulfanylidenepropyl)-cyclopropylamino]-N-tert-butylpropanamide (CID 54997777) is 2-[(3-amino-3-sulfanylidenepropyl)-cyclopropylamino]-N-tert-butylpropanamide.
What is the SMILES notation for 2-[(3-amino-3-sulfanylidenepropyl)-cyclopropylamino]-N-tert-butylpropanamide?
The canonical SMILES for 2-[(3-amino-3-sulfanylidenepropyl)-cyclopropylamino]-N-tert-butylpropanamide is CC(C(=O)NC(C)(C)C)N(CCC(N)=S)C1CC1.
What is the InChIKey of 2-[(3-amino-3-sulfanylidenepropyl)-cyclopropylamino]-N-tert-butylpropanamide?
The InChIKey is NNHNHNHUYHDMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3OS/c1-9(12(17)15-13(2,3)4)16(10-5-6-10)8-7-11(14)18/h9-10H,5-8H2,1-4H3,(H2,14,18)(H,15,17).
What are the key properties of 2-[(3-amino-3-sulfanylidenepropyl)-cyclopropylamino]-N-tert-butylpropanamide?
2-[(3-amino-3-sulfanylidenepropyl)-cyclopropylamino]-N-tert-butylpropanamide has a molecular weight of 271.43 g/mol, XLogP of 1.43, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-3-sulfanylidenepropyl)-cyclopropylamino]-N-tert-butylpropanamide is sourced from PubChem (CID 54997777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).