2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-1-propylguanidine

C10H21N3O2S — CID 111722109

IUPAC2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-1-propylguanidine
SMILESCCCN/C(N)=N/CC1(CS(C)(=O)=O)CC1
InChIInChI=1S/C10H21N3O2S/c1-3-6-12-9(11)13-7-10(4-5-10)8-16(2,14)15/h3-8H2,1-2H3,(H3,11,12,13)
InChIKeyLQGMTCSZRKVNSR-UHFFFAOYSA-N
MW247.36 g/mol
LogP0.13
Rot. Bonds6

About 2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-1-propylguanidine

2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-1-propylguanidine (PubChem CID 111722109) has the molecular formula C10H21N3O2S and a molecular weight of 247.36 g/mol. Its IUPAC name is 2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-1-propylguanidine.

Molecular Properties

Compound Name2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-1-propylguanidine
PubChem CID111722109
Molecular FormulaC10H21N3O2S
Molecular Weight247.36 g/mol
Exact Mass247.14
IUPAC Name2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-1-propylguanidine
SMILESCCCN/C(N)=N/CC1(CS(C)(=O)=O)CC1
InChIInChI=1S/C10H21N3O2S/c1-3-6-12-9(11)13-7-10(4-5-10)8-16(2,14)15/h3-8H2,1-2H3,(H3,11,12,13)
InChIKeyLQGMTCSZRKVNSR-UHFFFAOYSA-N
XLogP0.13
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-1-propylguanidine?
The IUPAC name of 2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-1-propylguanidine (CID 111722109) is 2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-1-propylguanidine.
What is the SMILES notation for 2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-1-propylguanidine?
The canonical SMILES for 2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-1-propylguanidine is CCCN/C(N)=N/CC1(CS(C)(=O)=O)CC1.
What is the InChIKey of 2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-1-propylguanidine?
The InChIKey is LQGMTCSZRKVNSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N3O2S/c1-3-6-12-9(11)13-7-10(4-5-10)8-16(2,14)15/h3-8H2,1-2H3,(H3,11,12,13).
What are the key properties of 2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-1-propylguanidine?
2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-1-propylguanidine has a molecular weight of 247.36 g/mol, XLogP of 0.13, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-1-propylguanidine is sourced from PubChem (CID 111722109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).