(NE)-N-(2,2-diaminoethylidene)thiomorpholine-4-carboximidamide;hydrochloride

C7H16ClN5S — CID 17139082

IUPAC(NE)-N-(2,2-diaminoethylidene)thiomorpholine-4-carboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N=C\C(N)N)N1CCSCC1
InChIInChI=1S/C7H15N5S.ClH/c8-6(9)5-11-7(10)12-1-3-13-4-2-12;/h5-6,10H,1-4,8-9H2;1H/b10-7+,11-5+;
InChIKeyCEJANAKUWFKBGF-CHFYDQFWSA-N
MW237.76 g/mol
LogP-0.29
Rot. Bonds1

About (NE)-N-(2,2-diaminoethylidene)thiomorpholine-4-carboximidamide;hydrochloride

(NE)-N-(2,2-diaminoethylidene)thiomorpholine-4-carboximidamide;hydrochloride (PubChem CID 17139082) has the molecular formula C7H16ClN5S and a molecular weight of 237.76 g/mol. Its IUPAC name is (NE)-N-(2,2-diaminoethylidene)thiomorpholine-4-carboximidamide;hydrochloride.

Molecular Properties

Compound Name(NE)-N-(2,2-diaminoethylidene)thiomorpholine-4-carboximidamide;hydrochloride
PubChem CID17139082
Molecular FormulaC7H16ClN5S
Molecular Weight237.76 g/mol
Exact Mass237.08
IUPAC Name(NE)-N-(2,2-diaminoethylidene)thiomorpholine-4-carboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N=C\C(N)N)N1CCSCC1
InChIInChI=1S/C7H15N5S.ClH/c8-6(9)5-11-7(10)12-1-3-13-4-2-12;/h5-6,10H,1-4,8-9H2;1H/b10-7+,11-5+;
InChIKeyCEJANAKUWFKBGF-CHFYDQFWSA-N
XLogP-0.29
TPSA91.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.76
LogP ≤ 5-0.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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 (NE)-N-(2,2-diaminoethylidene)thiomorpholine-4-carboximidamide;hydrochloride?
The IUPAC name of (NE)-N-(2,2-diaminoethylidene)thiomorpholine-4-carboximidamide;hydrochloride (CID 17139082) is (NE)-N-(2,2-diaminoethylidene)thiomorpholine-4-carboximidamide;hydrochloride.
What is the SMILES notation for (NE)-N-(2,2-diaminoethylidene)thiomorpholine-4-carboximidamide;hydrochloride?
The canonical SMILES for (NE)-N-(2,2-diaminoethylidene)thiomorpholine-4-carboximidamide;hydrochloride is Cl.[H]/N=C(\N=C\C(N)N)N1CCSCC1.
What is the InChIKey of (NE)-N-(2,2-diaminoethylidene)thiomorpholine-4-carboximidamide;hydrochloride?
The InChIKey is CEJANAKUWFKBGF-CHFYDQFWSA-N. The full InChI is InChI=1S/C7H15N5S.ClH/c8-6(9)5-11-7(10)12-1-3-13-4-2-12;/h5-6,10H,1-4,8-9H2;1H/b10-7+,11-5+;.
What are the key properties of (NE)-N-(2,2-diaminoethylidene)thiomorpholine-4-carboximidamide;hydrochloride?
(NE)-N-(2,2-diaminoethylidene)thiomorpholine-4-carboximidamide;hydrochloride has a molecular weight of 237.76 g/mol, XLogP of -0.29, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-(2,2-diaminoethylidene)thiomorpholine-4-carboximidamide;hydrochloride is sourced from PubChem (CID 17139082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).