1-cyclopropyl-1-methyl-2-[[1-(4-methylphenyl)sulfanylcyclopentyl]methyl]guanidine

C18H27N3S — CID 110031509

IUPAC1-cyclopropyl-1-methyl-2-[[1-(4-methylphenyl)sulfanylcyclopentyl]methyl]guanidine
SMILESCc1ccc(SC2(C/N=C(\N)N(C)C3CC3)CCCC2)cc1
InChIInChI=1S/C18H27N3S/c1-14-5-9-16(10-6-14)22-18(11-3-4-12-18)13-20-17(19)21(2)15-7-8-15/h5-6,9-10,15H,3-4,7-8,11-13H2,1-2H3,(H2,19,20)
InChIKeySPDSXJONSZNAKC-UHFFFAOYSA-N
MW317.50 g/mol
LogP3.81
Rot. Bonds5

About 1-cyclopropyl-1-methyl-2-[[1-(4-methylphenyl)sulfanylcyclopentyl]methyl]guanidine

1-cyclopropyl-1-methyl-2-[[1-(4-methylphenyl)sulfanylcyclopentyl]methyl]guanidine (PubChem CID 110031509) has the molecular formula C18H27N3S and a molecular weight of 317.50 g/mol. Its IUPAC name is 1-cyclopropyl-1-methyl-2-[[1-(4-methylphenyl)sulfanylcyclopentyl]methyl]guanidine.

Molecular Properties

Compound Name1-cyclopropyl-1-methyl-2-[[1-(4-methylphenyl)sulfanylcyclopentyl]methyl]guanidine
PubChem CID110031509
Molecular FormulaC18H27N3S
Molecular Weight317.50 g/mol
Exact Mass317.19
IUPAC Name1-cyclopropyl-1-methyl-2-[[1-(4-methylphenyl)sulfanylcyclopentyl]methyl]guanidine
SMILESCc1ccc(SC2(C/N=C(\N)N(C)C3CC3)CCCC2)cc1
InChIInChI=1S/C18H27N3S/c1-14-5-9-16(10-6-14)22-18(11-3-4-12-18)13-20-17(19)21(2)15-7-8-15/h5-6,9-10,15H,3-4,7-8,11-13H2,1-2H3,(H2,19,20)
InChIKeySPDSXJONSZNAKC-UHFFFAOYSA-N
XLogP3.81
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.50
LogP ≤ 53.81
H-Bond Donors ≤ 51
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-1-methyl-2-[[1-(4-methylphenyl)sulfanylcyclopentyl]methyl]guanidine?
The IUPAC name of 1-cyclopropyl-1-methyl-2-[[1-(4-methylphenyl)sulfanylcyclopentyl]methyl]guanidine (CID 110031509) is 1-cyclopropyl-1-methyl-2-[[1-(4-methylphenyl)sulfanylcyclopentyl]methyl]guanidine.
What is the SMILES notation for 1-cyclopropyl-1-methyl-2-[[1-(4-methylphenyl)sulfanylcyclopentyl]methyl]guanidine?
The canonical SMILES for 1-cyclopropyl-1-methyl-2-[[1-(4-methylphenyl)sulfanylcyclopentyl]methyl]guanidine is Cc1ccc(SC2(C/N=C(\N)N(C)C3CC3)CCCC2)cc1.
What is the InChIKey of 1-cyclopropyl-1-methyl-2-[[1-(4-methylphenyl)sulfanylcyclopentyl]methyl]guanidine?
The InChIKey is SPDSXJONSZNAKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3S/c1-14-5-9-16(10-6-14)22-18(11-3-4-12-18)13-20-17(19)21(2)15-7-8-15/h5-6,9-10,15H,3-4,7-8,11-13H2,1-2H3,(H2,19,20).
What are the key properties of 1-cyclopropyl-1-methyl-2-[[1-(4-methylphenyl)sulfanylcyclopentyl]methyl]guanidine?
1-cyclopropyl-1-methyl-2-[[1-(4-methylphenyl)sulfanylcyclopentyl]methyl]guanidine has a molecular weight of 317.50 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-1-methyl-2-[[1-(4-methylphenyl)sulfanylcyclopentyl]methyl]guanidine is sourced from PubChem (CID 110031509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).