N'-(thian-2-ylmethyl)benzenecarboximidamide

C13H18N2S — CID 80612620

IUPACN'-(thian-2-ylmethyl)benzenecarboximidamide
SMILESN/C(=N\CC1CCCCS1)c1ccccc1
InChIInChI=1S/C13H18N2S/c14-13(11-6-2-1-3-7-11)15-10-12-8-4-5-9-16-12/h1-3,6-7,12H,4-5,8-10H2,(H2,14,15)
InChIKeyJUTTVKZEMNSCPU-UHFFFAOYSA-N
MW234.37 g/mol
LogP2.68
Rot. Bonds3

About N'-(thian-2-ylmethyl)benzenecarboximidamide

N'-(thian-2-ylmethyl)benzenecarboximidamide (PubChem CID 80612620) has the molecular formula C13H18N2S and a molecular weight of 234.37 g/mol. Its IUPAC name is N'-(thian-2-ylmethyl)benzenecarboximidamide.

Molecular Properties

Compound NameN'-(thian-2-ylmethyl)benzenecarboximidamide
PubChem CID80612620
Molecular FormulaC13H18N2S
Molecular Weight234.37 g/mol
Exact Mass234.12
IUPAC NameN'-(thian-2-ylmethyl)benzenecarboximidamide
SMILESN/C(=N\CC1CCCCS1)c1ccccc1
InChIInChI=1S/C13H18N2S/c14-13(11-6-2-1-3-7-11)15-10-12-8-4-5-9-16-12/h1-3,6-7,12H,4-5,8-10H2,(H2,14,15)
InChIKeyJUTTVKZEMNSCPU-UHFFFAOYSA-N
XLogP2.68
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.37
LogP ≤ 52.68
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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Related Compounds

1-amino-3-phenyl-2-(thian-2-ylmethyl)guanidine
CID 116515930
2-benzyl-1-(thian-2-ylmethyl)guanidine
CID 130166828
1-cyclopentyl-2-(thian-2-ylmethyl)guanidine
CID 80599933
1,1-diphenyl-N-(thian-2-ylmethyl)methanamine
CID 80594842
2-(thiolan-2-ylmethyl)-1-(2-thiophen-2-ylethyl)guanidine
CID 119161102
3-(thian-2-ylmethylamino)benzoic acid
CID 102823211
2-[1-(thian-2-ylmethylamino)ethyl]phenol
CID 80596152
3-amino-N-(thian-2-ylmethyl)benzamide
CID 80594846
N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)benzenecarboximidamide
CID 63176117
(2S)-2-amino-4-phenyl-N-(thian-2-ylmethyl)butanamide
CID 104984623
N'-cyclopropylbenzenecarboximidamide
CID 12916005
2-phenyl-3-(thian-2-ylmethylamino)propanoic acid
CID 80600296

Frequently Asked Questions

What is the IUPAC name of N'-(thian-2-ylmethyl)benzenecarboximidamide?
The IUPAC name of N'-(thian-2-ylmethyl)benzenecarboximidamide (CID 80612620) is N'-(thian-2-ylmethyl)benzenecarboximidamide.
What is the SMILES notation for N'-(thian-2-ylmethyl)benzenecarboximidamide?
The canonical SMILES for N'-(thian-2-ylmethyl)benzenecarboximidamide is N/C(=N\CC1CCCCS1)c1ccccc1.
What is the InChIKey of N'-(thian-2-ylmethyl)benzenecarboximidamide?
The InChIKey is JUTTVKZEMNSCPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2S/c14-13(11-6-2-1-3-7-11)15-10-12-8-4-5-9-16-12/h1-3,6-7,12H,4-5,8-10H2,(H2,14,15).
What are the key properties of N'-(thian-2-ylmethyl)benzenecarboximidamide?
N'-(thian-2-ylmethyl)benzenecarboximidamide has a molecular weight of 234.37 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(thian-2-ylmethyl)benzenecarboximidamide is sourced from PubChem (CID 80612620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).