N-[3-(1H-benzimidazol-2-yl)propyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide

C18H27N5S — CID 109488624

IUPACN-[3-(1H-benzimidazol-2-yl)propyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide
SMILESC/N=C(/NCCCc1nc2ccccc2[nH]1)N1CCSC(C)(C)C1
InChIInChI=1S/C18H27N5S/c1-18(2)13-23(11-12-24-18)17(19-3)20-10-6-9-16-21-14-7-4-5-8-15(14)22-16/h4-5,7-8H,6,9-13H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyFFDMZQLUNJYBMF-UHFFFAOYSA-N
MW345.52 g/mol
LogP2.90
Rot. Bonds4

About N-[3-(1H-benzimidazol-2-yl)propyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide

N-[3-(1H-benzimidazol-2-yl)propyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide (PubChem CID 109488624) has the molecular formula C18H27N5S and a molecular weight of 345.52 g/mol. Its IUPAC name is N-[3-(1H-benzimidazol-2-yl)propyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide.

Molecular Properties

Compound NameN-[3-(1H-benzimidazol-2-yl)propyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide
PubChem CID109488624
Molecular FormulaC18H27N5S
Molecular Weight345.52 g/mol
Exact Mass345.20
IUPAC NameN-[3-(1H-benzimidazol-2-yl)propyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide
SMILESC/N=C(/NCCCc1nc2ccccc2[nH]1)N1CCSC(C)(C)C1
InChIInChI=1S/C18H27N5S/c1-18(2)13-23(11-12-24-18)17(19-3)20-10-6-9-16-21-14-7-4-5-8-15(14)22-16/h4-5,7-8H,6,9-13H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyFFDMZQLUNJYBMF-UHFFFAOYSA-N
XLogP2.90
TPSA56.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.52
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[3-(1H-benzimidazol-2-yl)propyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide
CID 109453027
N-[2-(1H-indol-2-yl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide
CID 109487723
N-[3-(1H-benzimidazol-2-yl)propyl]-4-(4-fluorophenyl)-N'-methylpiperazine-1-carboximidamide
CID 111164931
N-[3-(4-hydroxyphenyl)propyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488806
N-[3-(1H-benzimidazol-2-yl)propyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109442930
N',2,2-trimethyl-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]thiomorpholine-4-carboximidamide
CID 109488039
N-[3-(1H-benzimidazol-2-yl)propyl]-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111269294
N-[3-(1H-benzimidazol-2-yl)propyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111746443
N-(3-fluoropropyl)-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109489790
N-[2-(1H-benzimidazol-2-yl)ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111184853
1-[3-(azepan-1-yl)propyl]-3-[3-(1H-benzimidazol-2-yl)propyl]-2-methylguanidine;hydroiodide
CID 111324965
N',2,2-trimethyl-N-(2-thiophen-2-ylethyl)thiomorpholine-4-carboximidamide;hydroiodide
CID 109487510

Frequently Asked Questions

What is the IUPAC name of N-[3-(1H-benzimidazol-2-yl)propyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide?
The IUPAC name of N-[3-(1H-benzimidazol-2-yl)propyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide (CID 109488624) is N-[3-(1H-benzimidazol-2-yl)propyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide.
What is the SMILES notation for N-[3-(1H-benzimidazol-2-yl)propyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide?
The canonical SMILES for N-[3-(1H-benzimidazol-2-yl)propyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide is C/N=C(/NCCCc1nc2ccccc2[nH]1)N1CCSC(C)(C)C1.
What is the InChIKey of N-[3-(1H-benzimidazol-2-yl)propyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide?
The InChIKey is FFDMZQLUNJYBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5S/c1-18(2)13-23(11-12-24-18)17(19-3)20-10-6-9-16-21-14-7-4-5-8-15(14)22-16/h4-5,7-8H,6,9-13H2,1-3H3,(H,19,20)(H,21,22).
What are the key properties of N-[3-(1H-benzimidazol-2-yl)propyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide?
N-[3-(1H-benzimidazol-2-yl)propyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide has a molecular weight of 345.52 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1H-benzimidazol-2-yl)propyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide is sourced from PubChem (CID 109488624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).