2-morpholin-4-ylethyl N-(diaminomethylidene)carbamimidothioate

C8H17N5OS — CID 83082790

IUPAC2-morpholin-4-ylethyl N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(/N=C(N)N)SCCN1CCOCC1
InChIInChI=1S/C8H17N5OS/c9-7(10)12-8(11)15-6-3-13-1-4-14-5-2-13/h1-6H2,(H5,9,10,11,12)
InChIKeySHEABOFZHXICHF-UHFFFAOYSA-N
MW231.32 g/mol
LogP-0.74
Rot. Bonds3

About 2-morpholin-4-ylethyl N-(diaminomethylidene)carbamimidothioate

2-morpholin-4-ylethyl N-(diaminomethylidene)carbamimidothioate (PubChem CID 83082790) has the molecular formula C8H17N5OS and a molecular weight of 231.32 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl N-(diaminomethylidene)carbamimidothioate.

Molecular Properties

Compound Name2-morpholin-4-ylethyl N-(diaminomethylidene)carbamimidothioate
PubChem CID83082790
Molecular FormulaC8H17N5OS
Molecular Weight231.32 g/mol
Exact Mass231.12
IUPAC Name2-morpholin-4-ylethyl N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(/N=C(N)N)SCCN1CCOCC1
InChIInChI=1S/C8H17N5OS/c9-7(10)12-8(11)15-6-3-13-1-4-14-5-2-13/h1-6H2,(H5,9,10,11,12)
InChIKeySHEABOFZHXICHF-UHFFFAOYSA-N
XLogP-0.74
TPSA100.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 5-0.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 2-morpholin-4-ylethyl N-(diaminomethylidene)carbamimidothioate?
The IUPAC name of 2-morpholin-4-ylethyl N-(diaminomethylidene)carbamimidothioate (CID 83082790) is 2-morpholin-4-ylethyl N-(diaminomethylidene)carbamimidothioate.
What is the SMILES notation for 2-morpholin-4-ylethyl N-(diaminomethylidene)carbamimidothioate?
The canonical SMILES for 2-morpholin-4-ylethyl N-(diaminomethylidene)carbamimidothioate is [H]/N=C(/N=C(N)N)SCCN1CCOCC1.
What is the InChIKey of 2-morpholin-4-ylethyl N-(diaminomethylidene)carbamimidothioate?
The InChIKey is SHEABOFZHXICHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N5OS/c9-7(10)12-8(11)15-6-3-13-1-4-14-5-2-13/h1-6H2,(H5,9,10,11,12).
What are the key properties of 2-morpholin-4-ylethyl N-(diaminomethylidene)carbamimidothioate?
2-morpholin-4-ylethyl N-(diaminomethylidene)carbamimidothioate has a molecular weight of 231.32 g/mol, XLogP of -0.74, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-ylethyl N-(diaminomethylidene)carbamimidothioate is sourced from PubChem (CID 83082790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).