(1Z)-2-amino-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-2-iminoethanimidoyl cyanide

C13H16N6O2S — CID 172978140

IUPAC(1Z)-2-amino-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc(N2CCS(=O)(=O)CC2)cc1
InChIInChI=1S/C13H16N6O2S/c14-9-12(13(15)16)18-17-10-1-3-11(4-2-10)19-5-7-22(20,21)8-6-19/h1-4,17H,5-8H2,(H3,15,16)/b18-12+
InChIKeyAUHBMYIFJJSNCL-LDADJPATSA-N
MW320.38 g/mol
LogP0.15
Rot. Bonds4

About (1Z)-2-amino-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-2-iminoethanimidoyl cyanide

(1Z)-2-amino-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-2-iminoethanimidoyl cyanide (PubChem CID 172978140) has the molecular formula C13H16N6O2S and a molecular weight of 320.38 g/mol. Its IUPAC name is (1Z)-2-amino-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-2-iminoethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-2-amino-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-2-iminoethanimidoyl cyanide
PubChem CID172978140
Molecular FormulaC13H16N6O2S
Molecular Weight320.38 g/mol
Exact Mass320.11
IUPAC Name(1Z)-2-amino-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc(N2CCS(=O)(=O)CC2)cc1
InChIInChI=1S/C13H16N6O2S/c14-9-12(13(15)16)18-17-10-1-3-11(4-2-10)19-5-7-22(20,21)8-6-19/h1-4,17H,5-8H2,(H3,15,16)/b18-12+
InChIKeyAUHBMYIFJJSNCL-LDADJPATSA-N
XLogP0.15
TPSA135.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.38
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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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Related Compounds

(1Z)-2-amino-2-imino-N-(4-piperazin-1-ylanilino)ethanimidoyl cyanide
CID 172976456
(1Z)-2-amino-N-[4-(4-carbamoylpiperidin-1-yl)anilino]-2-iminoethanimidoyl cyanide
CID 172978875
(1Z)-2-amino-N-[4-(1,2-dimethyl-3,5-dioxo-1,2,4-triazolidin-4-yl)anilino]-2-iminoethanimidoyl cyanide
CID 172977904
(1Z)-2-amino-N-(4-hydroxyanilino)-2-iminoethanimidoyl cyanide
CID 172931572
(1Z)-N-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-2-amino-2-iminoethanimidoyl cyanide
CID 172978817
(1Z)-2-amino-N-[(2-hydroxy-2,3-dihydro-1H-inden-5-yl)amino]-2-iminoethanimidoyl cyanide
CID 172979749
(1Z)-2-amino-N-(3-chloro-4-methylanilino)-2-iminoethanimidoyl cyanide
CID 172931907
(1Z)-2-amino-N-[4-(cyclopropanecarbonylamino)anilino]-2-iminoethanimidoyl cyanide
CID 172977730
5-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-hydroxybenzoic acid
CID 172931662
4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-hydroxybenzoic acid
CID 172931575
(1Z)-2-amino-N-[4-(4,5-dichloroimidazol-1-yl)anilino]-2-iminoethanimidoyl cyanide
CID 172980385
(1Z)-N-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-2-amino-2-iminoethanimidoyl cyanide
CID 172977909

Frequently Asked Questions

What is the IUPAC name of (1Z)-2-amino-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-2-iminoethanimidoyl cyanide?
The IUPAC name of (1Z)-2-amino-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-2-iminoethanimidoyl cyanide (CID 172978140) is (1Z)-2-amino-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-2-iminoethanimidoyl cyanide.
What is the SMILES notation for (1Z)-2-amino-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-2-iminoethanimidoyl cyanide?
The canonical SMILES for (1Z)-2-amino-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-2-iminoethanimidoyl cyanide is [H]/N=C(N)/C(C#N)=N/Nc1ccc(N2CCS(=O)(=O)CC2)cc1.
What is the InChIKey of (1Z)-2-amino-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-2-iminoethanimidoyl cyanide?
The InChIKey is AUHBMYIFJJSNCL-LDADJPATSA-N. The full InChI is InChI=1S/C13H16N6O2S/c14-9-12(13(15)16)18-17-10-1-3-11(4-2-10)19-5-7-22(20,21)8-6-19/h1-4,17H,5-8H2,(H3,15,16)/b18-12+.
What are the key properties of (1Z)-2-amino-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-2-iminoethanimidoyl cyanide?
(1Z)-2-amino-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-2-iminoethanimidoyl cyanide has a molecular weight of 320.38 g/mol, XLogP of 0.15, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-amino-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-2-iminoethanimidoyl cyanide is sourced from PubChem (CID 172978140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).