2-[(6-sulfanylidene-1H-pyrimidin-4-yl)sulfanyl]ethanimidamide;hydrochloride

C6H9ClN4S2 — CID 22156694

IUPAC2-[(6-sulfanylidene-1H-pyrimidin-4-yl)sulfanyl]ethanimidamide;hydrochloride
SMILESCl.[H]/N=C(\N)CSc1cc(=S)[nH]cn1
InChIInChI=1S/C6H8N4S2.ClH/c7-4(8)2-12-6-1-5(11)9-3-10-6;/h1,3H,2H2,(H3,7,8)(H,9,10,11);1H
InChIKeyKKERINOXULIQSS-UHFFFAOYSA-N
MW236.75 g/mol
LogP1.59
Rot. Bonds3

About 2-[(6-sulfanylidene-1H-pyrimidin-4-yl)sulfanyl]ethanimidamide;hydrochloride

2-[(6-sulfanylidene-1H-pyrimidin-4-yl)sulfanyl]ethanimidamide;hydrochloride (PubChem CID 22156694) has the molecular formula C6H9ClN4S2 and a molecular weight of 236.75 g/mol. Its IUPAC name is 2-[(6-sulfanylidene-1H-pyrimidin-4-yl)sulfanyl]ethanimidamide;hydrochloride.

Molecular Properties

Compound Name2-[(6-sulfanylidene-1H-pyrimidin-4-yl)sulfanyl]ethanimidamide;hydrochloride
PubChem CID22156694
Molecular FormulaC6H9ClN4S2
Molecular Weight236.75 g/mol
Exact Mass236.00
IUPAC Name2-[(6-sulfanylidene-1H-pyrimidin-4-yl)sulfanyl]ethanimidamide;hydrochloride
SMILESCl.[H]/N=C(\N)CSc1cc(=S)[nH]cn1
InChIInChI=1S/C6H8N4S2.ClH/c7-4(8)2-12-6-1-5(11)9-3-10-6;/h1,3H,2H2,(H3,7,8)(H,9,10,11);1H
InChIKeyKKERINOXULIQSS-UHFFFAOYSA-N
XLogP1.59
TPSA78.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.75
LogP ≤ 51.59
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-sulfanylidene-1H-pyrimidin-4-yl)sulfanyl]ethanimidamide;hydrochloride?
The IUPAC name of 2-[(6-sulfanylidene-1H-pyrimidin-4-yl)sulfanyl]ethanimidamide;hydrochloride (CID 22156694) is 2-[(6-sulfanylidene-1H-pyrimidin-4-yl)sulfanyl]ethanimidamide;hydrochloride.
What is the SMILES notation for 2-[(6-sulfanylidene-1H-pyrimidin-4-yl)sulfanyl]ethanimidamide;hydrochloride?
The canonical SMILES for 2-[(6-sulfanylidene-1H-pyrimidin-4-yl)sulfanyl]ethanimidamide;hydrochloride is Cl.[H]/N=C(\N)CSc1cc(=S)[nH]cn1.
What is the InChIKey of 2-[(6-sulfanylidene-1H-pyrimidin-4-yl)sulfanyl]ethanimidamide;hydrochloride?
The InChIKey is KKERINOXULIQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N4S2.ClH/c7-4(8)2-12-6-1-5(11)9-3-10-6;/h1,3H,2H2,(H3,7,8)(H,9,10,11);1H.
What are the key properties of 2-[(6-sulfanylidene-1H-pyrimidin-4-yl)sulfanyl]ethanimidamide;hydrochloride?
2-[(6-sulfanylidene-1H-pyrimidin-4-yl)sulfanyl]ethanimidamide;hydrochloride has a molecular weight of 236.75 g/mol, XLogP of 1.59, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-sulfanylidene-1H-pyrimidin-4-yl)sulfanyl]ethanimidamide;hydrochloride is sourced from PubChem (CID 22156694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).