(1Z)-2-amino-N-[4-(cyclopropylsulfamoyl)anilino]-2-iminoethanimidoyl cyanide

C12H14N6O2S — CID 172977067

IUPAC(1Z)-2-amino-N-[4-(cyclopropylsulfamoyl)anilino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc(S(=O)(=O)NC2CC2)cc1
InChIInChI=1S/C12H14N6O2S/c13-7-11(12(14)15)17-16-8-3-5-10(6-4-8)21(19,20)18-9-1-2-9/h3-6,9,16,18H,1-2H2,(H3,14,15)/b17-11+
InChIKeyVXZNQOAPGWBIGN-GZTJUZNOSA-N
MW306.35 g/mol
LogP0.35
Rot. Bonds6

About (1Z)-2-amino-N-[4-(cyclopropylsulfamoyl)anilino]-2-iminoethanimidoyl cyanide

(1Z)-2-amino-N-[4-(cyclopropylsulfamoyl)anilino]-2-iminoethanimidoyl cyanide (PubChem CID 172977067) has the molecular formula C12H14N6O2S and a molecular weight of 306.35 g/mol. Its IUPAC name is (1Z)-2-amino-N-[4-(cyclopropylsulfamoyl)anilino]-2-iminoethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-2-amino-N-[4-(cyclopropylsulfamoyl)anilino]-2-iminoethanimidoyl cyanide
PubChem CID172977067
Molecular FormulaC12H14N6O2S
Molecular Weight306.35 g/mol
Exact Mass306.09
IUPAC Name(1Z)-2-amino-N-[4-(cyclopropylsulfamoyl)anilino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc(S(=O)(=O)NC2CC2)cc1
InChIInChI=1S/C12H14N6O2S/c13-7-11(12(14)15)17-16-8-3-5-10(6-4-8)21(19,20)18-9-1-2-9/h3-6,9,16,18H,1-2H2,(H3,14,15)/b17-11+
InChIKeyVXZNQOAPGWBIGN-GZTJUZNOSA-N
XLogP0.35
TPSA144.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 50.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1Z)-2-amino-N-[4-(cyclopropylsulfamoyl)anilino]-2-iminoethanimidoyl cyanide?
The IUPAC name of (1Z)-2-amino-N-[4-(cyclopropylsulfamoyl)anilino]-2-iminoethanimidoyl cyanide (CID 172977067) is (1Z)-2-amino-N-[4-(cyclopropylsulfamoyl)anilino]-2-iminoethanimidoyl cyanide.
What is the SMILES notation for (1Z)-2-amino-N-[4-(cyclopropylsulfamoyl)anilino]-2-iminoethanimidoyl cyanide?
The canonical SMILES for (1Z)-2-amino-N-[4-(cyclopropylsulfamoyl)anilino]-2-iminoethanimidoyl cyanide is [H]/N=C(N)/C(C#N)=N/Nc1ccc(S(=O)(=O)NC2CC2)cc1.
What is the InChIKey of (1Z)-2-amino-N-[4-(cyclopropylsulfamoyl)anilino]-2-iminoethanimidoyl cyanide?
The InChIKey is VXZNQOAPGWBIGN-GZTJUZNOSA-N. The full InChI is InChI=1S/C12H14N6O2S/c13-7-11(12(14)15)17-16-8-3-5-10(6-4-8)21(19,20)18-9-1-2-9/h3-6,9,16,18H,1-2H2,(H3,14,15)/b17-11+.
What are the key properties of (1Z)-2-amino-N-[4-(cyclopropylsulfamoyl)anilino]-2-iminoethanimidoyl cyanide?
(1Z)-2-amino-N-[4-(cyclopropylsulfamoyl)anilino]-2-iminoethanimidoyl cyanide has a molecular weight of 306.35 g/mol, XLogP of 0.35, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-amino-N-[4-(cyclopropylsulfamoyl)anilino]-2-iminoethanimidoyl cyanide is sourced from PubChem (CID 172977067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).