N'-[6-[(Z)-[chloro(dimethylamino)methylidene]amino]-3,5-dicyano-4-(4-nitrophenyl)-4H-thiopyran-2-yl]-N,N-dimethylcarbamimidoyl chloride

C19H17Cl2N7O2S — CID 6326323

IUPACN'-[6-[(Z)-[chloro(dimethylamino)methylidene]amino]-3,5-dicyano-4-(4-nitrophenyl)-4H-thiopyran-2-yl]-N,N-dimethylcarbamimidoyl chloride
SMILESCN(C)/C(Cl)=N/C1=C(C#N)C(c2ccc([N+](=O)[O-])cc2)C(C#N)=C(/N=C(/Cl)N(C)C)S1
InChIInChI=1S/C19H17Cl2N7O2S/c1-26(2)18(20)24-16-13(9-22)15(11-5-7-12(8-6-11)28(29)30)14(10-23)17(31-16)25-19(21)27(3)4/h5-8,15H,1-4H3/b24-18-,25-19+
InChIKeyZIKBXQWVPKFLDX-ZFQRDYFNSA-N
MW478.37 g/mol
LogP4.21
Rot. Bonds4

About N'-[6-[(Z)-[chloro(dimethylamino)methylidene]amino]-3,5-dicyano-4-(4-nitrophenyl)-4H-thiopyran-2-yl]-N,N-dimethylcarbamimidoyl chloride

N'-[6-[(Z)-[chloro(dimethylamino)methylidene]amino]-3,5-dicyano-4-(4-nitrophenyl)-4H-thiopyran-2-yl]-N,N-dimethylcarbamimidoyl chloride (PubChem CID 6326323) has the molecular formula C19H17Cl2N7O2S and a molecular weight of 478.37 g/mol. Its IUPAC name is N'-[6-[(Z)-[chloro(dimethylamino)methylidene]amino]-3,5-dicyano-4-(4-nitrophenyl)-4H-thiopyran-2-yl]-N,N-dimethylcarbamimidoyl chloride.

Molecular Properties

Compound NameN'-[6-[(Z)-[chloro(dimethylamino)methylidene]amino]-3,5-dicyano-4-(4-nitrophenyl)-4H-thiopyran-2-yl]-N,N-dimethylcarbamimidoyl chloride
PubChem CID6326323
Molecular FormulaC19H17Cl2N7O2S
Molecular Weight478.37 g/mol
Exact Mass477.05
IUPAC NameN'-[6-[(Z)-[chloro(dimethylamino)methylidene]amino]-3,5-dicyano-4-(4-nitrophenyl)-4H-thiopyran-2-yl]-N,N-dimethylcarbamimidoyl chloride
SMILESCN(C)/C(Cl)=N/C1=C(C#N)C(c2ccc([N+](=O)[O-])cc2)C(C#N)=C(/N=C(/Cl)N(C)C)S1
InChIInChI=1S/C19H17Cl2N7O2S/c1-26(2)18(20)24-16-13(9-22)15(11-5-7-12(8-6-11)28(29)30)14(10-23)17(31-16)25-19(21)27(3)4/h5-8,15H,1-4H3/b24-18-,25-19+
InChIKeyZIKBXQWVPKFLDX-ZFQRDYFNSA-N
XLogP4.21
TPSA121.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.37
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 6-amino-5-cyano-2-methyl-4-(4-nitrophenyl)-4H-pyran-3-carboxylate
CID 2831069
5-amino-2-(2,2-dimethylpropanoyl)-3-(4-nitrophenyl)-3H-1,2-oxazole-4-carbonitrile
CID 102235371
(3R,4S)-6-amino-2-imino-4-(4-nitrophenyl)-3,4-dihydrothiopyran-3,5-dicarbonitrile
CID 7068825
N,N,2,2-tetramethyl-N'-(4-nitrophenyl)propanimidamide
CID 525893
2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 2863459
5-amino-8-nitro-7-(4-nitrophenyl)-3,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-6-carbonitrile
CID 56851655
(4R)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 749192
(4S)-6-amino-4-(4-nitrophenyl)-3-propan-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 672885
(4R)-2-amino-7-methyl-4-(4-nitrophenyl)-5-oxo-4,6-dihydropyrano[3,2-c]pyridine-3-carbonitrile
CID 7157419
7-amino-2-methylsulfanyl-5-(4-nitrophenyl)-1,4,5,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile
CID 100933363
N,N-dimethyl-N'-(4-nitrophenyl)propanimidamide
CID 525834
methanamine;4-nitroaniline
CID 22708932

Frequently Asked Questions

What is the IUPAC name of N'-[6-[(Z)-[chloro(dimethylamino)methylidene]amino]-3,5-dicyano-4-(4-nitrophenyl)-4H-thiopyran-2-yl]-N,N-dimethylcarbamimidoyl chloride?
The IUPAC name of N'-[6-[(Z)-[chloro(dimethylamino)methylidene]amino]-3,5-dicyano-4-(4-nitrophenyl)-4H-thiopyran-2-yl]-N,N-dimethylcarbamimidoyl chloride (CID 6326323) is N'-[6-[(Z)-[chloro(dimethylamino)methylidene]amino]-3,5-dicyano-4-(4-nitrophenyl)-4H-thiopyran-2-yl]-N,N-dimethylcarbamimidoyl chloride.
What is the SMILES notation for N'-[6-[(Z)-[chloro(dimethylamino)methylidene]amino]-3,5-dicyano-4-(4-nitrophenyl)-4H-thiopyran-2-yl]-N,N-dimethylcarbamimidoyl chloride?
The canonical SMILES for N'-[6-[(Z)-[chloro(dimethylamino)methylidene]amino]-3,5-dicyano-4-(4-nitrophenyl)-4H-thiopyran-2-yl]-N,N-dimethylcarbamimidoyl chloride is CN(C)/C(Cl)=N/C1=C(C#N)C(c2ccc([N+](=O)[O-])cc2)C(C#N)=C(/N=C(/Cl)N(C)C)S1.
What is the InChIKey of N'-[6-[(Z)-[chloro(dimethylamino)methylidene]amino]-3,5-dicyano-4-(4-nitrophenyl)-4H-thiopyran-2-yl]-N,N-dimethylcarbamimidoyl chloride?
The InChIKey is ZIKBXQWVPKFLDX-ZFQRDYFNSA-N. The full InChI is InChI=1S/C19H17Cl2N7O2S/c1-26(2)18(20)24-16-13(9-22)15(11-5-7-12(8-6-11)28(29)30)14(10-23)17(31-16)25-19(21)27(3)4/h5-8,15H,1-4H3/b24-18-,25-19+.
What are the key properties of N'-[6-[(Z)-[chloro(dimethylamino)methylidene]amino]-3,5-dicyano-4-(4-nitrophenyl)-4H-thiopyran-2-yl]-N,N-dimethylcarbamimidoyl chloride?
N'-[6-[(Z)-[chloro(dimethylamino)methylidene]amino]-3,5-dicyano-4-(4-nitrophenyl)-4H-thiopyran-2-yl]-N,N-dimethylcarbamimidoyl chloride has a molecular weight of 478.37 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-[(Z)-[chloro(dimethylamino)methylidene]amino]-3,5-dicyano-4-(4-nitrophenyl)-4H-thiopyran-2-yl]-N,N-dimethylcarbamimidoyl chloride is sourced from PubChem (CID 6326323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).