(1Z)-2-amino-2-imino-N-[(2-propyl-1,3-benzothiazol-6-yl)amino]ethanimidoyl cyanide

C13H14N6S — CID 172979631

IUPAC(1Z)-2-amino-2-imino-N-[(2-propyl-1,3-benzothiazol-6-yl)amino]ethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc2nc(CCC)sc2c1
InChIInChI=1S/C13H14N6S/c1-2-3-12-17-9-5-4-8(6-11(9)20-12)18-19-10(7-14)13(15)16/h4-6,18H,2-3H2,1H3,(H3,15,16)/b19-10+
InChIKeyCCGFVPKYFCEIMN-VXLYETTFSA-N
MW286.36 g/mol
LogP2.48
Rot. Bonds5

About (1Z)-2-amino-2-imino-N-[(2-propyl-1,3-benzothiazol-6-yl)amino]ethanimidoyl cyanide

(1Z)-2-amino-2-imino-N-[(2-propyl-1,3-benzothiazol-6-yl)amino]ethanimidoyl cyanide (PubChem CID 172979631) has the molecular formula C13H14N6S and a molecular weight of 286.36 g/mol. Its IUPAC name is (1Z)-2-amino-2-imino-N-[(2-propyl-1,3-benzothiazol-6-yl)amino]ethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-2-amino-2-imino-N-[(2-propyl-1,3-benzothiazol-6-yl)amino]ethanimidoyl cyanide
PubChem CID172979631
Molecular FormulaC13H14N6S
Molecular Weight286.36 g/mol
Exact Mass286.10
IUPAC Name(1Z)-2-amino-2-imino-N-[(2-propyl-1,3-benzothiazol-6-yl)amino]ethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc2nc(CCC)sc2c1
InChIInChI=1S/C13H14N6S/c1-2-3-12-17-9-5-4-8(6-11(9)20-12)18-19-10(7-14)13(15)16/h4-6,18H,2-3H2,1H3,(H3,15,16)/b19-10+
InChIKeyCCGFVPKYFCEIMN-VXLYETTFSA-N
XLogP2.48
TPSA110.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 52.48
H-Bond Donors ≤ 53
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-2-imino-N-[(2-propyl-1,3-benzothiazol-6-yl)amino]ethanimidoyl cyanide?
The IUPAC name of (1Z)-2-amino-2-imino-N-[(2-propyl-1,3-benzothiazol-6-yl)amino]ethanimidoyl cyanide (CID 172979631) is (1Z)-2-amino-2-imino-N-[(2-propyl-1,3-benzothiazol-6-yl)amino]ethanimidoyl cyanide.
What is the SMILES notation for (1Z)-2-amino-2-imino-N-[(2-propyl-1,3-benzothiazol-6-yl)amino]ethanimidoyl cyanide?
The canonical SMILES for (1Z)-2-amino-2-imino-N-[(2-propyl-1,3-benzothiazol-6-yl)amino]ethanimidoyl cyanide is [H]/N=C(N)/C(C#N)=N/Nc1ccc2nc(CCC)sc2c1.
What is the InChIKey of (1Z)-2-amino-2-imino-N-[(2-propyl-1,3-benzothiazol-6-yl)amino]ethanimidoyl cyanide?
The InChIKey is CCGFVPKYFCEIMN-VXLYETTFSA-N. The full InChI is InChI=1S/C13H14N6S/c1-2-3-12-17-9-5-4-8(6-11(9)20-12)18-19-10(7-14)13(15)16/h4-6,18H,2-3H2,1H3,(H3,15,16)/b19-10+.
What are the key properties of (1Z)-2-amino-2-imino-N-[(2-propyl-1,3-benzothiazol-6-yl)amino]ethanimidoyl cyanide?
(1Z)-2-amino-2-imino-N-[(2-propyl-1,3-benzothiazol-6-yl)amino]ethanimidoyl cyanide has a molecular weight of 286.36 g/mol, XLogP of 2.48, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-amino-2-imino-N-[(2-propyl-1,3-benzothiazol-6-yl)amino]ethanimidoyl cyanide is sourced from PubChem (CID 172979631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).