(4-imino-5-sulfonylcyclohex-2-en-1-ylidene)cyanamide

C7H5N3O2S — CID 88631694

IUPAC(4-imino-5-sulfonylcyclohex-2-en-1-ylidene)cyanamide
SMILES[H]/N=C1\C=C/C(=N\C#N)CC1=S(=O)=O
InChIInChI=1S/C7H5N3O2S/c8-4-10-5-1-2-6(9)7(3-5)13(11)12/h1-2,9H,3H2/b9-6+,10-5+
InChIKeySBTPZKFYDGUKRN-TXFIJWAUSA-N
MW195.20 g/mol
LogP-0.06
Rot. Bonds

About (4-imino-5-sulfonylcyclohex-2-en-1-ylidene)cyanamide

(4-imino-5-sulfonylcyclohex-2-en-1-ylidene)cyanamide (PubChem CID 88631694) has the molecular formula C7H5N3O2S and a molecular weight of 195.20 g/mol. Its IUPAC name is (4-imino-5-sulfonylcyclohex-2-en-1-ylidene)cyanamide.

Molecular Properties

Compound Name(4-imino-5-sulfonylcyclohex-2-en-1-ylidene)cyanamide
PubChem CID88631694
Molecular FormulaC7H5N3O2S
Molecular Weight195.20 g/mol
Exact Mass195.01
IUPAC Name(4-imino-5-sulfonylcyclohex-2-en-1-ylidene)cyanamide
SMILES[H]/N=C1\C=C/C(=N\C#N)CC1=S(=O)=O
InChIInChI=1S/C7H5N3O2S/c8-4-10-5-1-2-6(9)7(3-5)13(11)12/h1-2,9H,3H2/b9-6+,10-5+
InChIKeySBTPZKFYDGUKRN-TXFIJWAUSA-N
XLogP-0.06
TPSA94.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.20
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-imino-5-sulfonylcyclohex-2-en-1-ylidene)cyanamide?
The IUPAC name of (4-imino-5-sulfonylcyclohex-2-en-1-ylidene)cyanamide (CID 88631694) is (4-imino-5-sulfonylcyclohex-2-en-1-ylidene)cyanamide.
What is the SMILES notation for (4-imino-5-sulfonylcyclohex-2-en-1-ylidene)cyanamide?
The canonical SMILES for (4-imino-5-sulfonylcyclohex-2-en-1-ylidene)cyanamide is [H]/N=C1\C=C/C(=N\C#N)CC1=S(=O)=O.
What is the InChIKey of (4-imino-5-sulfonylcyclohex-2-en-1-ylidene)cyanamide?
The InChIKey is SBTPZKFYDGUKRN-TXFIJWAUSA-N. The full InChI is InChI=1S/C7H5N3O2S/c8-4-10-5-1-2-6(9)7(3-5)13(11)12/h1-2,9H,3H2/b9-6+,10-5+.
What are the key properties of (4-imino-5-sulfonylcyclohex-2-en-1-ylidene)cyanamide?
(4-imino-5-sulfonylcyclohex-2-en-1-ylidene)cyanamide has a molecular weight of 195.20 g/mol, XLogP of -0.06, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-imino-5-sulfonylcyclohex-2-en-1-ylidene)cyanamide is sourced from PubChem (CID 88631694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).