1-[(2S)-butan-2-yl]-2-[3-[methylsulfonyl(propan-2-yl)amino]propyl]guanidine

C12H28N4O2S — CID 52534223

IUPAC1-[(2S)-butan-2-yl]-2-[3-[methylsulfonyl(propan-2-yl)amino]propyl]guanidine
SMILESCC[C@H](C)N/C(N)=N/CCCN(C(C)C)S(C)(=O)=O
InChIInChI=1S/C12H28N4O2S/c1-6-11(4)15-12(13)14-8-7-9-16(10(2)3)19(5,17)18/h10-11H,6-9H2,1-5H3,(H3,13,14,15)/t11-/m0/s1
InChIKeyWNBFQQJGELSBMQ-NSHDSACASA-N
MW292.45 g/mol
LogP0.75
Rot. Bonds8

About 1-[(2S)-butan-2-yl]-2-[3-[methylsulfonyl(propan-2-yl)amino]propyl]guanidine

1-[(2S)-butan-2-yl]-2-[3-[methylsulfonyl(propan-2-yl)amino]propyl]guanidine (PubChem CID 52534223) has the molecular formula C12H28N4O2S and a molecular weight of 292.45 g/mol. Its IUPAC name is 1-[(2S)-butan-2-yl]-2-[3-[methylsulfonyl(propan-2-yl)amino]propyl]guanidine.

Molecular Properties

Compound Name1-[(2S)-butan-2-yl]-2-[3-[methylsulfonyl(propan-2-yl)amino]propyl]guanidine
PubChem CID52534223
Molecular FormulaC12H28N4O2S
Molecular Weight292.45 g/mol
Exact Mass292.19
IUPAC Name1-[(2S)-butan-2-yl]-2-[3-[methylsulfonyl(propan-2-yl)amino]propyl]guanidine
SMILESCC[C@H](C)N/C(N)=N/CCCN(C(C)C)S(C)(=O)=O
InChIInChI=1S/C12H28N4O2S/c1-6-11(4)15-12(13)14-8-7-9-16(10(2)3)19(5,17)18/h10-11H,6-9H2,1-5H3,(H3,13,14,15)/t11-/m0/s1
InChIKeyWNBFQQJGELSBMQ-NSHDSACASA-N
XLogP0.75
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-butan-2-yl]-2-[3-[methylsulfonyl(propan-2-yl)amino]propyl]guanidine?
The IUPAC name of 1-[(2S)-butan-2-yl]-2-[3-[methylsulfonyl(propan-2-yl)amino]propyl]guanidine (CID 52534223) is 1-[(2S)-butan-2-yl]-2-[3-[methylsulfonyl(propan-2-yl)amino]propyl]guanidine.
What is the SMILES notation for 1-[(2S)-butan-2-yl]-2-[3-[methylsulfonyl(propan-2-yl)amino]propyl]guanidine?
The canonical SMILES for 1-[(2S)-butan-2-yl]-2-[3-[methylsulfonyl(propan-2-yl)amino]propyl]guanidine is CC[C@H](C)N/C(N)=N/CCCN(C(C)C)S(C)(=O)=O.
What is the InChIKey of 1-[(2S)-butan-2-yl]-2-[3-[methylsulfonyl(propan-2-yl)amino]propyl]guanidine?
The InChIKey is WNBFQQJGELSBMQ-NSHDSACASA-N. The full InChI is InChI=1S/C12H28N4O2S/c1-6-11(4)15-12(13)14-8-7-9-16(10(2)3)19(5,17)18/h10-11H,6-9H2,1-5H3,(H3,13,14,15)/t11-/m0/s1.
What are the key properties of 1-[(2S)-butan-2-yl]-2-[3-[methylsulfonyl(propan-2-yl)amino]propyl]guanidine?
1-[(2S)-butan-2-yl]-2-[3-[methylsulfonyl(propan-2-yl)amino]propyl]guanidine has a molecular weight of 292.45 g/mol, XLogP of 0.75, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-butan-2-yl]-2-[3-[methylsulfonyl(propan-2-yl)amino]propyl]guanidine is sourced from PubChem (CID 52534223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).