2-benzyl-1-(thian-2-ylmethyl)guanidine

C14H21N3S — CID 130166828

IUPAC2-benzyl-1-(thian-2-ylmethyl)guanidine
SMILESN/C(=N\Cc1ccccc1)NCC1CCCCS1
InChIInChI=1S/C14H21N3S/c15-14(16-10-12-6-2-1-3-7-12)17-11-13-8-4-5-9-18-13/h1-3,6-7,13H,4-5,8-11H2,(H3,15,16,17)
InChIKeyFFXGTBMCFZNZEJ-UHFFFAOYSA-N
MW263.41 g/mol
LogP2.38
Rot. Bonds4

About 2-benzyl-1-(thian-2-ylmethyl)guanidine

2-benzyl-1-(thian-2-ylmethyl)guanidine (PubChem CID 130166828) has the molecular formula C14H21N3S and a molecular weight of 263.41 g/mol. Its IUPAC name is 2-benzyl-1-(thian-2-ylmethyl)guanidine.

Molecular Properties

Compound Name2-benzyl-1-(thian-2-ylmethyl)guanidine
PubChem CID130166828
Molecular FormulaC14H21N3S
Molecular Weight263.41 g/mol
Exact Mass263.15
IUPAC Name2-benzyl-1-(thian-2-ylmethyl)guanidine
SMILESN/C(=N\Cc1ccccc1)NCC1CCCCS1
InChIInChI=1S/C14H21N3S/c15-14(16-10-12-6-2-1-3-7-12)17-11-13-8-4-5-9-18-13/h1-3,6-7,13H,4-5,8-11H2,(H3,15,16,17)
InChIKeyFFXGTBMCFZNZEJ-UHFFFAOYSA-N
XLogP2.38
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 52.38
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

(2S)-2-amino-4-phenyl-N-(thian-2-ylmethyl)butanamide
CID 104984623
N'-(thian-2-ylmethyl)benzenecarboximidamide
CID 80612620
2-benzyl-1-[(1-methylpyrrolidin-3-yl)methyl]guanidine
CID 130158112
1-(cyclobutylmethyl)-2-[(4-phenylmethoxyphenyl)methyl]guanidine;hydroiodide
CID 111047621
1,1-diphenyl-N-(thian-2-ylmethyl)methanamine
CID 80594842
2-benzyl-1-[(1R)-1-cyclopentylethyl]guanidine
CID 130567942
2-benzyl-1-[8-[(N'-benzylcarbamimidoyl)amino]octyl]guanidine
CID 155530379
2-benzyl-1-[6-[(N'-benzylcarbamimidoyl)amino]hexyl]guanidine
CID 12991061
3-phenyl-2-sulfanyl-N-(thiolan-2-ylmethyl)propanamide
CID 107032830
1-(cyclobutylmethyl)-2-[(4-fluorophenyl)methyl]guanidine
CID 111025727
1-amino-3-phenyl-2-(thian-2-ylmethyl)guanidine
CID 116515930
benzyl N-[3-(thian-2-ylmethylamino)cyclobutyl]carbamate
CID 103393578

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-(thian-2-ylmethyl)guanidine?
The IUPAC name of 2-benzyl-1-(thian-2-ylmethyl)guanidine (CID 130166828) is 2-benzyl-1-(thian-2-ylmethyl)guanidine.
What is the SMILES notation for 2-benzyl-1-(thian-2-ylmethyl)guanidine?
The canonical SMILES for 2-benzyl-1-(thian-2-ylmethyl)guanidine is N/C(=N\Cc1ccccc1)NCC1CCCCS1.
What is the InChIKey of 2-benzyl-1-(thian-2-ylmethyl)guanidine?
The InChIKey is FFXGTBMCFZNZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3S/c15-14(16-10-12-6-2-1-3-7-12)17-11-13-8-4-5-9-18-13/h1-3,6-7,13H,4-5,8-11H2,(H3,15,16,17).
What are the key properties of 2-benzyl-1-(thian-2-ylmethyl)guanidine?
2-benzyl-1-(thian-2-ylmethyl)guanidine has a molecular weight of 263.41 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-(thian-2-ylmethyl)guanidine is sourced from PubChem (CID 130166828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).