3-morpholin-4-ylpropyl carbamimidothioate

C8H17N3OS — CID 21163761

IUPAC3-morpholin-4-ylpropyl carbamimidothioate
SMILES[H]/N=C(\N)SCCCN1CCOCC1
InChIInChI=1S/C8H17N3OS/c9-8(10)13-7-1-2-11-3-5-12-6-4-11/h1-7H2,(H3,9,10)
InChIKeyHQEVFNNGJWIGBB-UHFFFAOYSA-N
MW203.31 g/mol
LogP0.34
Rot. Bonds4

About 3-morpholin-4-ylpropyl carbamimidothioate

3-morpholin-4-ylpropyl carbamimidothioate (PubChem CID 21163761) has the molecular formula C8H17N3OS and a molecular weight of 203.31 g/mol. Its IUPAC name is 3-morpholin-4-ylpropyl carbamimidothioate.

Molecular Properties

Compound Name3-morpholin-4-ylpropyl carbamimidothioate
PubChem CID21163761
Molecular FormulaC8H17N3OS
Molecular Weight203.31 g/mol
Exact Mass203.11
IUPAC Name3-morpholin-4-ylpropyl carbamimidothioate
SMILES[H]/N=C(\N)SCCCN1CCOCC1
InChIInChI=1S/C8H17N3OS/c9-8(10)13-7-1-2-11-3-5-12-6-4-11/h1-7H2,(H3,9,10)
InChIKeyHQEVFNNGJWIGBB-UHFFFAOYSA-N
XLogP0.34
TPSA62.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 50.34
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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Related Compounds

3-morpholin-4-ylpropyl carbamimidothioate;dihydrochloride
CID 155487098
4-pyrrolidin-1-ylbutyl carbamimidothioate
CID 24844039
4-piperidin-1-ylbutyl carbamimidothioate;dihydrobromide
CID 24844033
2-morpholin-4-ylethyl N'-aminocarbamimidothioate
CID 77060850
4-(3-methylsulfanylpropyl)morpholine
CID 2247110
3-pyrrolidin-1-ylpropyl N-(diaminomethylidene)carbamimidothioate
CID 83083282
2-carbamimidoylsulfanylethyl carbamimidothioate dibromide
CID 21236844
9-morpholin-4-ylnonan-1-ol
CID 58205558
20-morpholin-4-ylicosan-1-ol
CID 58205553
ethane;4-morpholin-4-ylbutan-1-ol
CID 162683886
16-[10-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)decyl]-1,4,7,10,13-pentaoxa-16-azacyclooctadecane
CID 15145347
N'-(3-morpholin-4-ylpropyl)propanimidamide
CID 63175512

Frequently Asked Questions

What is the IUPAC name of 3-morpholin-4-ylpropyl carbamimidothioate?
The IUPAC name of 3-morpholin-4-ylpropyl carbamimidothioate (CID 21163761) is 3-morpholin-4-ylpropyl carbamimidothioate.
What is the SMILES notation for 3-morpholin-4-ylpropyl carbamimidothioate?
The canonical SMILES for 3-morpholin-4-ylpropyl carbamimidothioate is [H]/N=C(\N)SCCCN1CCOCC1.
What is the InChIKey of 3-morpholin-4-ylpropyl carbamimidothioate?
The InChIKey is HQEVFNNGJWIGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3OS/c9-8(10)13-7-1-2-11-3-5-12-6-4-11/h1-7H2,(H3,9,10).
What are the key properties of 3-morpholin-4-ylpropyl carbamimidothioate?
3-morpholin-4-ylpropyl carbamimidothioate has a molecular weight of 203.31 g/mol, XLogP of 0.34, 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 is sourced from PubChem (CID 21163761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).