1,2-dimethyl-3-[(1-phenylsulfanylcyclopentyl)methyl]guanidine

C15H23N3S — CID 111112058

IUPAC1,2-dimethyl-3-[(1-phenylsulfanylcyclopentyl)methyl]guanidine
SMILESC/N=C(\NC)NCC1(Sc2ccccc2)CCCC1
InChIInChI=1S/C15H23N3S/c1-16-14(17-2)18-12-15(10-6-7-11-15)19-13-8-4-3-5-9-13/h3-5,8-9H,6-7,10-12H2,1-2H3,(H2,16,17,18)
InChIKeyIWXRQSRRNHEZQC-UHFFFAOYSA-N
MW277.44 g/mol
LogP2.89
Rot. Bonds4

About 1,2-dimethyl-3-[(1-phenylsulfanylcyclopentyl)methyl]guanidine

1,2-dimethyl-3-[(1-phenylsulfanylcyclopentyl)methyl]guanidine (PubChem CID 111112058) has the molecular formula C15H23N3S and a molecular weight of 277.44 g/mol. Its IUPAC name is 1,2-dimethyl-3-[(1-phenylsulfanylcyclopentyl)methyl]guanidine.

Molecular Properties

Compound Name1,2-dimethyl-3-[(1-phenylsulfanylcyclopentyl)methyl]guanidine
PubChem CID111112058
Molecular FormulaC15H23N3S
Molecular Weight277.44 g/mol
Exact Mass277.16
IUPAC Name1,2-dimethyl-3-[(1-phenylsulfanylcyclopentyl)methyl]guanidine
SMILESC/N=C(\NC)NCC1(Sc2ccccc2)CCCC1
InChIInChI=1S/C15H23N3S/c1-16-14(17-2)18-12-15(10-6-7-11-15)19-13-8-4-3-5-9-13/h3-5,8-9H,6-7,10-12H2,1-2H3,(H2,16,17,18)
InChIKeyIWXRQSRRNHEZQC-UHFFFAOYSA-N
XLogP2.89
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.44
LogP ≤ 52.89
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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Related Compounds

N-[2-[[N'-methyl-N-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]ethyl]cyclohexanecarboxamide
CID 111557014
1-[2-(dimethylamino)-2-methylpropyl]-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine
CID 111557378
1-[2-(diethylamino)ethyl]-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine
CID 111557715
1-(2-ethoxyethyl)-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide
CID 111557469
4-(methylamino)-N-[(1-phenylsulfanylcyclopentyl)methyl]butanamide
CID 119782643
4-[[[N'-methyl-N-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111557048
1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine
CID 111557735
2-methyl-1-[(1-phenylsulfanylcyclopropyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111557606
2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine
CID 111557360
1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine
CID 111985497
1-amino-N-[(1-phenylsulfanylcyclopentyl)methyl]cyclopropane-1-carboxamide;hydrochloride
CID 119782632
2-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine
CID 111557376

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-[(1-phenylsulfanylcyclopentyl)methyl]guanidine?
The IUPAC name of 1,2-dimethyl-3-[(1-phenylsulfanylcyclopentyl)methyl]guanidine (CID 111112058) is 1,2-dimethyl-3-[(1-phenylsulfanylcyclopentyl)methyl]guanidine.
What is the SMILES notation for 1,2-dimethyl-3-[(1-phenylsulfanylcyclopentyl)methyl]guanidine?
The canonical SMILES for 1,2-dimethyl-3-[(1-phenylsulfanylcyclopentyl)methyl]guanidine is C/N=C(\NC)NCC1(Sc2ccccc2)CCCC1.
What is the InChIKey of 1,2-dimethyl-3-[(1-phenylsulfanylcyclopentyl)methyl]guanidine?
The InChIKey is IWXRQSRRNHEZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3S/c1-16-14(17-2)18-12-15(10-6-7-11-15)19-13-8-4-3-5-9-13/h3-5,8-9H,6-7,10-12H2,1-2H3,(H2,16,17,18).
What are the key properties of 1,2-dimethyl-3-[(1-phenylsulfanylcyclopentyl)methyl]guanidine?
1,2-dimethyl-3-[(1-phenylsulfanylcyclopentyl)methyl]guanidine has a molecular weight of 277.44 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-[(1-phenylsulfanylcyclopentyl)methyl]guanidine is sourced from PubChem (CID 111112058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).