3-morpholin-4-ylpropyl carbamimidothioate;hydrochloride

C8H18ClN3OS — CID 21163760

IUPAC3-morpholin-4-ylpropyl carbamimidothioate;hydrochloride
SMILESCl.[H]/N=C(\N)SCCCN1CCOCC1
InChIInChI=1S/C8H17N3OS.ClH/c9-8(10)13-7-1-2-11-3-5-12-6-4-11;/h1-7H2,(H3,9,10);1H
InChIKeyFYFPWGCCTDSZPG-UHFFFAOYSA-N
MW239.77 g/mol
LogP0.76
Rot. Bonds4

About 3-morpholin-4-ylpropyl carbamimidothioate;hydrochloride

3-morpholin-4-ylpropyl carbamimidothioate;hydrochloride (PubChem CID 21163760) has the molecular formula C8H18ClN3OS and a molecular weight of 239.77 g/mol. Its IUPAC name is 3-morpholin-4-ylpropyl carbamimidothioate;hydrochloride.

Molecular Properties

Compound Name3-morpholin-4-ylpropyl carbamimidothioate;hydrochloride
PubChem CID21163760
Molecular FormulaC8H18ClN3OS
Molecular Weight239.77 g/mol
Exact Mass239.09
IUPAC Name3-morpholin-4-ylpropyl carbamimidothioate;hydrochloride
SMILESCl.[H]/N=C(\N)SCCCN1CCOCC1
InChIInChI=1S/C8H17N3OS.ClH/c9-8(10)13-7-1-2-11-3-5-12-6-4-11;/h1-7H2,(H3,9,10);1H
InChIKeyFYFPWGCCTDSZPG-UHFFFAOYSA-N
XLogP0.76
TPSA62.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.77
LogP ≤ 50.76
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-morpholin-4-ylpropyl carbamimidothioate;hydrochloride?
The IUPAC name of 3-morpholin-4-ylpropyl carbamimidothioate;hydrochloride (CID 21163760) is 3-morpholin-4-ylpropyl carbamimidothioate;hydrochloride.
What is the SMILES notation for 3-morpholin-4-ylpropyl carbamimidothioate;hydrochloride?
The canonical SMILES for 3-morpholin-4-ylpropyl carbamimidothioate;hydrochloride is Cl.[H]/N=C(\N)SCCCN1CCOCC1.
What is the InChIKey of 3-morpholin-4-ylpropyl carbamimidothioate;hydrochloride?
The InChIKey is FYFPWGCCTDSZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3OS.ClH/c9-8(10)13-7-1-2-11-3-5-12-6-4-11;/h1-7H2,(H3,9,10);1H.
What are the key properties of 3-morpholin-4-ylpropyl carbamimidothioate;hydrochloride?
3-morpholin-4-ylpropyl carbamimidothioate;hydrochloride has a molecular weight of 239.77 g/mol, XLogP of 0.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-morpholin-4-ylpropyl carbamimidothioate;hydrochloride is sourced from PubChem (CID 21163760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).