(1Z)-2-amino-2-imino-N-[[2-(methylcarbamoyl)-1-benzothiophen-5-yl]amino]ethanimidoyl cyanide

C13H12N6OS — CID 172978322

IUPAC(1Z)-2-amino-2-imino-N-[[2-(methylcarbamoyl)-1-benzothiophen-5-yl]amino]ethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc2sc(C(=O)NC)cc2c1
InChIInChI=1S/C13H12N6OS/c1-17-13(20)11-5-7-4-8(2-3-10(7)21-11)18-19-9(6-14)12(15)16/h2-5,18H,1H3,(H3,15,16)(H,17,20)/b19-9+
InChIKeyPNCXDYLNRCGHJO-DJKKODMXSA-N
MW300.35 g/mol
LogP1.49
Rot. Bonds4

About (1Z)-2-amino-2-imino-N-[[2-(methylcarbamoyl)-1-benzothiophen-5-yl]amino]ethanimidoyl cyanide

(1Z)-2-amino-2-imino-N-[[2-(methylcarbamoyl)-1-benzothiophen-5-yl]amino]ethanimidoyl cyanide (PubChem CID 172978322) has the molecular formula C13H12N6OS and a molecular weight of 300.35 g/mol. Its IUPAC name is (1Z)-2-amino-2-imino-N-[[2-(methylcarbamoyl)-1-benzothiophen-5-yl]amino]ethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-2-amino-2-imino-N-[[2-(methylcarbamoyl)-1-benzothiophen-5-yl]amino]ethanimidoyl cyanide
PubChem CID172978322
Molecular FormulaC13H12N6OS
Molecular Weight300.35 g/mol
Exact Mass300.08
IUPAC Name(1Z)-2-amino-2-imino-N-[[2-(methylcarbamoyl)-1-benzothiophen-5-yl]amino]ethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc2sc(C(=O)NC)cc2c1
InChIInChI=1S/C13H12N6OS/c1-17-13(20)11-5-7-4-8(2-3-10(7)21-11)18-19-9(6-14)12(15)16/h2-5,18H,1H3,(H3,15,16)(H,17,20)/b19-9+
InChIKeyPNCXDYLNRCGHJO-DJKKODMXSA-N
XLogP1.49
TPSA127.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 51.49
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-2-imino-N-[[2-(methylcarbamoyl)-1-benzothiophen-5-yl]amino]ethanimidoyl cyanide?
The IUPAC name of (1Z)-2-amino-2-imino-N-[[2-(methylcarbamoyl)-1-benzothiophen-5-yl]amino]ethanimidoyl cyanide (CID 172978322) is (1Z)-2-amino-2-imino-N-[[2-(methylcarbamoyl)-1-benzothiophen-5-yl]amino]ethanimidoyl cyanide.
What is the SMILES notation for (1Z)-2-amino-2-imino-N-[[2-(methylcarbamoyl)-1-benzothiophen-5-yl]amino]ethanimidoyl cyanide?
The canonical SMILES for (1Z)-2-amino-2-imino-N-[[2-(methylcarbamoyl)-1-benzothiophen-5-yl]amino]ethanimidoyl cyanide is [H]/N=C(N)/C(C#N)=N/Nc1ccc2sc(C(=O)NC)cc2c1.
What is the InChIKey of (1Z)-2-amino-2-imino-N-[[2-(methylcarbamoyl)-1-benzothiophen-5-yl]amino]ethanimidoyl cyanide?
The InChIKey is PNCXDYLNRCGHJO-DJKKODMXSA-N. The full InChI is InChI=1S/C13H12N6OS/c1-17-13(20)11-5-7-4-8(2-3-10(7)21-11)18-19-9(6-14)12(15)16/h2-5,18H,1H3,(H3,15,16)(H,17,20)/b19-9+.
What are the key properties of (1Z)-2-amino-2-imino-N-[[2-(methylcarbamoyl)-1-benzothiophen-5-yl]amino]ethanimidoyl cyanide?
(1Z)-2-amino-2-imino-N-[[2-(methylcarbamoyl)-1-benzothiophen-5-yl]amino]ethanimidoyl cyanide has a molecular weight of 300.35 g/mol, XLogP of 1.49, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-amino-2-imino-N-[[2-(methylcarbamoyl)-1-benzothiophen-5-yl]amino]ethanimidoyl cyanide is sourced from PubChem (CID 172978322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).