methyl N'-[4-(pyridin-2-ylamino)butyl]carbamimidothioate;hydroiodide

C11H19IN4S — CID 15616781

IUPACmethyl N'-[4-(pyridin-2-ylamino)butyl]carbamimidothioate;hydroiodide
SMILESCS/C(N)=N\CCCCNc1ccccn1.I
InChIInChI=1S/C11H18N4S.HI/c1-16-11(12)15-9-5-4-8-14-10-6-2-3-7-13-10;/h2-3,6-7H,4-5,8-9H2,1H3,(H2,12,15)(H,13,14);1H
InChIKeyVGFOTUWZKBZFNV-UHFFFAOYSA-N
MW366.27 g/mol
LogP2.57
Rot. Bonds6

About methyl N'-[4-(pyridin-2-ylamino)butyl]carbamimidothioate;hydroiodide

methyl N'-[4-(pyridin-2-ylamino)butyl]carbamimidothioate;hydroiodide (PubChem CID 15616781) has the molecular formula C11H19IN4S and a molecular weight of 366.27 g/mol. Its IUPAC name is methyl N'-[4-(pyridin-2-ylamino)butyl]carbamimidothioate;hydroiodide.

Molecular Properties

Compound Namemethyl N'-[4-(pyridin-2-ylamino)butyl]carbamimidothioate;hydroiodide
PubChem CID15616781
Molecular FormulaC11H19IN4S
Molecular Weight366.27 g/mol
Exact Mass366.04
IUPAC Namemethyl N'-[4-(pyridin-2-ylamino)butyl]carbamimidothioate;hydroiodide
SMILESCS/C(N)=N\CCCCNc1ccccn1.I
InChIInChI=1S/C11H18N4S.HI/c1-16-11(12)15-9-5-4-8-14-10-6-2-3-7-13-10;/h2-3,6-7H,4-5,8-9H2,1H3,(H2,12,15)(H,13,14);1H
InChIKeyVGFOTUWZKBZFNV-UHFFFAOYSA-N
XLogP2.57
TPSA63.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.27
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-butyl-2-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
CID 111097152
2-octyl-1-[4-(pyridin-2-ylamino)butyl]guanidine
CID 111097167
4-methyl-N'-[4-(pyridin-2-ylamino)butyl]piperidine-1-carboximidamide;hydroiodide
CID 110928110
methyl N'-(3-pyridin-2-ylpropyl)carbamimidothioate
CID 14126562
1-tert-butyl-3-ethyl-2-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
CID 110966441
N,N'-dipyridin-2-ylnonane-1,9-diamine
CID 86213861
N-(4-methylsulfanylbutyl)pyridin-2-amine
CID 115637469
1-ethyl-3-(3-methylbutyl)-2-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
CID 110978732
1-(3-phenoxyphenyl)-2-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
CID 111600133
2-benzyl-1-[3-(pyridin-2-ylamino)propyl]guanidine
CID 51131507
N-(4-chlorobutyl)pyridin-2-amine
CID 106845032
N-butylpyridin-2-amine
CID 14322668

Frequently Asked Questions

What is the IUPAC name of methyl N'-[4-(pyridin-2-ylamino)butyl]carbamimidothioate;hydroiodide?
The IUPAC name of methyl N'-[4-(pyridin-2-ylamino)butyl]carbamimidothioate;hydroiodide (CID 15616781) is methyl N'-[4-(pyridin-2-ylamino)butyl]carbamimidothioate;hydroiodide.
What is the SMILES notation for methyl N'-[4-(pyridin-2-ylamino)butyl]carbamimidothioate;hydroiodide?
The canonical SMILES for methyl N'-[4-(pyridin-2-ylamino)butyl]carbamimidothioate;hydroiodide is CS/C(N)=N\CCCCNc1ccccn1.I.
What is the InChIKey of methyl N'-[4-(pyridin-2-ylamino)butyl]carbamimidothioate;hydroiodide?
The InChIKey is VGFOTUWZKBZFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4S.HI/c1-16-11(12)15-9-5-4-8-14-10-6-2-3-7-13-10;/h2-3,6-7H,4-5,8-9H2,1H3,(H2,12,15)(H,13,14);1H.
What are the key properties of methyl N'-[4-(pyridin-2-ylamino)butyl]carbamimidothioate;hydroiodide?
methyl N'-[4-(pyridin-2-ylamino)butyl]carbamimidothioate;hydroiodide has a molecular weight of 366.27 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[4-(pyridin-2-ylamino)butyl]carbamimidothioate;hydroiodide is sourced from PubChem (CID 15616781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).