1-cyclopropyl-2-[(1-methylsulfanylcyclopropyl)methyl]guanidine

C9H17N3S — CID 107265845

IUPAC1-cyclopropyl-2-[(1-methylsulfanylcyclopropyl)methyl]guanidine
SMILESCSC1(C/N=C(\N)NC2CC2)CC1
InChIInChI=1S/C9H17N3S/c1-13-9(4-5-9)6-11-8(10)12-7-2-3-7/h7H,2-6H2,1H3,(H3,10,11,12)
InChIKeyMFASWGZDJFVULT-UHFFFAOYSA-N
MW199.32 g/mol
LogP0.95
Rot. Bonds4

About 1-cyclopropyl-2-[(1-methylsulfanylcyclopropyl)methyl]guanidine

1-cyclopropyl-2-[(1-methylsulfanylcyclopropyl)methyl]guanidine (PubChem CID 107265845) has the molecular formula C9H17N3S and a molecular weight of 199.32 g/mol. Its IUPAC name is 1-cyclopropyl-2-[(1-methylsulfanylcyclopropyl)methyl]guanidine.

Molecular Properties

Compound Name1-cyclopropyl-2-[(1-methylsulfanylcyclopropyl)methyl]guanidine
PubChem CID107265845
Molecular FormulaC9H17N3S
Molecular Weight199.32 g/mol
Exact Mass199.11
IUPAC Name1-cyclopropyl-2-[(1-methylsulfanylcyclopropyl)methyl]guanidine
SMILESCSC1(C/N=C(\N)NC2CC2)CC1
InChIInChI=1S/C9H17N3S/c1-13-9(4-5-9)6-11-8(10)12-7-2-3-7/h7H,2-6H2,1H3,(H3,10,11,12)
InChIKeyMFASWGZDJFVULT-UHFFFAOYSA-N
XLogP0.95
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.32
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 1-cyclopropyl-2-[(1-methylsulfanylcyclopropyl)methyl]guanidine?
The IUPAC name of 1-cyclopropyl-2-[(1-methylsulfanylcyclopropyl)methyl]guanidine (CID 107265845) is 1-cyclopropyl-2-[(1-methylsulfanylcyclopropyl)methyl]guanidine.
What is the SMILES notation for 1-cyclopropyl-2-[(1-methylsulfanylcyclopropyl)methyl]guanidine?
The canonical SMILES for 1-cyclopropyl-2-[(1-methylsulfanylcyclopropyl)methyl]guanidine is CSC1(C/N=C(\N)NC2CC2)CC1.
What is the InChIKey of 1-cyclopropyl-2-[(1-methylsulfanylcyclopropyl)methyl]guanidine?
The InChIKey is MFASWGZDJFVULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3S/c1-13-9(4-5-9)6-11-8(10)12-7-2-3-7/h7H,2-6H2,1H3,(H3,10,11,12).
What are the key properties of 1-cyclopropyl-2-[(1-methylsulfanylcyclopropyl)methyl]guanidine?
1-cyclopropyl-2-[(1-methylsulfanylcyclopropyl)methyl]guanidine has a molecular weight of 199.32 g/mol, XLogP of 0.95, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-[(1-methylsulfanylcyclopropyl)methyl]guanidine is sourced from PubChem (CID 107265845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).