2-pyrrolidin-1-ylethylsulfanyl carbamimidate;dihydrochloride

C7H17Cl2N3OS — CID 21119542

IUPAC2-pyrrolidin-1-ylethylsulfanyl carbamimidate;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)OSCCN1CCCC1
InChIInChI=1S/C7H15N3OS.2ClH/c8-7(9)11-12-6-5-10-3-1-2-4-10;;/h1-6H2,(H3,8,9);2*1H
InChIKeyDYYJBZHHAGOEIK-UHFFFAOYSA-N
MW262.21 g/mol
LogP1.48
Rot. Bonds4

About 2-pyrrolidin-1-ylethylsulfanyl carbamimidate;dihydrochloride

2-pyrrolidin-1-ylethylsulfanyl carbamimidate;dihydrochloride (PubChem CID 21119542) has the molecular formula C7H17Cl2N3OS and a molecular weight of 262.21 g/mol. Its IUPAC name is 2-pyrrolidin-1-ylethylsulfanyl carbamimidate;dihydrochloride.

Molecular Properties

Compound Name2-pyrrolidin-1-ylethylsulfanyl carbamimidate;dihydrochloride
PubChem CID21119542
Molecular FormulaC7H17Cl2N3OS
Molecular Weight262.21 g/mol
Exact Mass261.05
IUPAC Name2-pyrrolidin-1-ylethylsulfanyl carbamimidate;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)OSCCN1CCCC1
InChIInChI=1S/C7H15N3OS.2ClH/c8-7(9)11-12-6-5-10-3-1-2-4-10;;/h1-6H2,(H3,8,9);2*1H
InChIKeyDYYJBZHHAGOEIK-UHFFFAOYSA-N
XLogP1.48
TPSA62.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.21
LogP ≤ 51.48
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': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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1-(2-pyrrolidin-1-ylethyl)pyrrolidine
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11-pyrrolidin-1-ylundecanamide
CID 175975624
N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-2-(2-pyrrolidin-1-ylethylsulfanyl)acetamide
CID 122562329
1-(2-hydroxyethyl)piperidine-4-carboximidamide
CID 144816606
3-pyrrolidin-1-ylpropyl N'-aminocarbamimidothioate
CID 77060950
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2-pyrrolidin-1-ylethylurea;dihydrochloride
CID 174538220

Frequently Asked Questions

What is the IUPAC name of 2-pyrrolidin-1-ylethylsulfanyl carbamimidate;dihydrochloride?
The IUPAC name of 2-pyrrolidin-1-ylethylsulfanyl carbamimidate;dihydrochloride (CID 21119542) is 2-pyrrolidin-1-ylethylsulfanyl carbamimidate;dihydrochloride.
What is the SMILES notation for 2-pyrrolidin-1-ylethylsulfanyl carbamimidate;dihydrochloride?
The canonical SMILES for 2-pyrrolidin-1-ylethylsulfanyl carbamimidate;dihydrochloride is Cl.Cl.[H]/N=C(\N)OSCCN1CCCC1.
What is the InChIKey of 2-pyrrolidin-1-ylethylsulfanyl carbamimidate;dihydrochloride?
The InChIKey is DYYJBZHHAGOEIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N3OS.2ClH/c8-7(9)11-12-6-5-10-3-1-2-4-10;;/h1-6H2,(H3,8,9);2*1H.
What are the key properties of 2-pyrrolidin-1-ylethylsulfanyl carbamimidate;dihydrochloride?
2-pyrrolidin-1-ylethylsulfanyl carbamimidate;dihydrochloride has a molecular weight of 262.21 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrrolidin-1-ylethylsulfanyl carbamimidate;dihydrochloride is sourced from PubChem (CID 21119542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).