2-[(3-amino-3-sulfanylidenepropyl)-cyclopropylamino]-N-propan-2-ylpropanamide

C12H23N3OS — CID 54997575

IUPAC2-[(3-amino-3-sulfanylidenepropyl)-cyclopropylamino]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)C(C)N(CCC(N)=S)C1CC1
InChIInChI=1S/C12H23N3OS/c1-8(2)14-12(16)9(3)15(10-4-5-10)7-6-11(13)17/h8-10H,4-7H2,1-3H3,(H2,13,17)(H,14,16)
InChIKeyUPKZFZBXEVWKOL-UHFFFAOYSA-N
MW257.40 g/mol
LogP1.04
Rot. Bonds7

About 2-[(3-amino-3-sulfanylidenepropyl)-cyclopropylamino]-N-propan-2-ylpropanamide

2-[(3-amino-3-sulfanylidenepropyl)-cyclopropylamino]-N-propan-2-ylpropanamide (PubChem CID 54997575) has the molecular formula C12H23N3OS and a molecular weight of 257.40 g/mol. Its IUPAC name is 2-[(3-amino-3-sulfanylidenepropyl)-cyclopropylamino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name2-[(3-amino-3-sulfanylidenepropyl)-cyclopropylamino]-N-propan-2-ylpropanamide
PubChem CID54997575
Molecular FormulaC12H23N3OS
Molecular Weight257.40 g/mol
Exact Mass257.16
IUPAC Name2-[(3-amino-3-sulfanylidenepropyl)-cyclopropylamino]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)C(C)N(CCC(N)=S)C1CC1
InChIInChI=1S/C12H23N3OS/c1-8(2)14-12(16)9(3)15(10-4-5-10)7-6-11(13)17/h8-10H,4-7H2,1-3H3,(H2,13,17)(H,14,16)
InChIKeyUPKZFZBXEVWKOL-UHFFFAOYSA-N
XLogP1.04
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-3-sulfanylidenepropyl)-cyclopropylamino]-N-propan-2-ylpropanamide?
The IUPAC name of 2-[(3-amino-3-sulfanylidenepropyl)-cyclopropylamino]-N-propan-2-ylpropanamide (CID 54997575) is 2-[(3-amino-3-sulfanylidenepropyl)-cyclopropylamino]-N-propan-2-ylpropanamide.
What is the SMILES notation for 2-[(3-amino-3-sulfanylidenepropyl)-cyclopropylamino]-N-propan-2-ylpropanamide?
The canonical SMILES for 2-[(3-amino-3-sulfanylidenepropyl)-cyclopropylamino]-N-propan-2-ylpropanamide is CC(C)NC(=O)C(C)N(CCC(N)=S)C1CC1.
What is the InChIKey of 2-[(3-amino-3-sulfanylidenepropyl)-cyclopropylamino]-N-propan-2-ylpropanamide?
The InChIKey is UPKZFZBXEVWKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3OS/c1-8(2)14-12(16)9(3)15(10-4-5-10)7-6-11(13)17/h8-10H,4-7H2,1-3H3,(H2,13,17)(H,14,16).
What are the key properties of 2-[(3-amino-3-sulfanylidenepropyl)-cyclopropylamino]-N-propan-2-ylpropanamide?
2-[(3-amino-3-sulfanylidenepropyl)-cyclopropylamino]-N-propan-2-ylpropanamide has a molecular weight of 257.40 g/mol, XLogP of 1.04, 7 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-propan-2-ylpropanamide is sourced from PubChem (CID 54997575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).