acetonitrile;4-chloro-3-nitropyridine;deuterio(iodo)methane;methane;methanol;N-(3-nitro-4-pyridinyl)-1,3-thiazol-2-amine;1,3-thiazol-2-amine;1-(1,3-thiazol-2-yl)-3H-imidazo[4,5-c]pyridin-2-one;4-N-(1,3-thiazol-2-yl)pyridine-3,4-diamine

C38H41ClIN17O6S4 — CID 158740977

IUPACacetonitrile;4-chloro-3-nitropyridine;deuterio(iodo)methane;methane;methanol;N-(3-nitro-4-pyridinyl)-1,3-thiazol-2-amine;1,3-thiazol-2-amine;1-(1,3-thiazol-2-yl)-3H-imidazo[4,5-c]pyridin-2-one;4-N-(1,3-thiazol-2-yl)pyridine-3,4-diamine
SMILESC.CC#N.CO.Nc1cnccc1Nc1nccs1.Nc1nccs1.O=[N+]([O-])c1cnccc1Cl.O=[N+]([O-])c1cnccc1Nc1nccs1.O=c1[nH]c2cnccc2n1-c1nccs1.[2H]CI
InChIInChI=1S/C9H6N4OS.C8H6N4O2S.C8H8N4S.C5H3ClN2O2.C3H4N2S.C2H3N.CH3I.CH4O.CH4/c14-8-12-6-5-10-2-1-7(6)13(8)9-11-3-4-15-9;13-12(14)7-5-9-2-1-6(7)11-8-10-3-4-15-8;9-6-5-10-2-1-7(6)12-8-11-3-4-13-8;6-4-1-2-7-3-5(4)8(9)10;4-3-5-1-2-6-3;1-2-3;2*1-2;/h1-5H,(H,12,14);1-5H,(H,9,10,11);1-5H,9H2,(H,10,11,12);1-3H;1-2H,(H2,4,5);1H3;1H3;2H,1H3;1H4/i;;;;;;1D;;
InChIKeyIMHFKRRYWRGOQV-UMMGPYKBSA-N
MW1123.49 g/mol
LogP9.42
Rot. Bonds7

About acetonitrile;4-chloro-3-nitropyridine;deuterio(iodo)methane;methane;methanol;N-(3-nitro-4-pyridinyl)-1,3-thiazol-2-amine;1,3-thiazol-2-amine;1-(1,3-thiazol-2-yl)-3H-imidazo[4,5-c]pyridin-2-one;4-N-(1,3-thiazol-2-yl)pyridine-3,4-diamine

acetonitrile;4-chloro-3-nitropyridine;deuterio(iodo)methane;methane;methanol;N-(3-nitro-4-pyridinyl)-1,3-thiazol-2-amine;1,3-thiazol-2-amine;1-(1,3-thiazol-2-yl)-3H-imidazo[4,5-c]pyridin-2-one;4-N-(1,3-thiazol-2-yl)pyridine-3,4-diamine (PubChem CID 158740977) has the molecular formula C38H41ClIN17O6S4 and a molecular weight of 1123.49 g/mol. Its IUPAC name is acetonitrile;4-chloro-3-nitropyridine;deuterio(iodo)methane;methane;methanol;N-(3-nitro-4-pyridinyl)-1,3-thiazol-2-amine;1,3-thiazol-2-amine;1-(1,3-thiazol-2-yl)-3H-imidazo[4,5-c]pyridin-2-one;4-N-(1,3-thiazol-2-yl)pyridine-3,4-diamine.

Molecular Properties

Compound Nameacetonitrile;4-chloro-3-nitropyridine;deuterio(iodo)methane;methane;methanol;N-(3-nitro-4-pyridinyl)-1,3-thiazol-2-amine;1,3-thiazol-2-amine;1-(1,3-thiazol-2-yl)-3H-imidazo[4,5-c]pyridin-2-one;4-N-(1,3-thiazol-2-yl)pyridine-3,4-diamine
PubChem CID158740977
Molecular FormulaC38H41ClIN17O6S4
Molecular Weight1123.49 g/mol
Exact Mass1122.11
IUPAC Nameacetonitrile;4-chloro-3-nitropyridine;deuterio(iodo)methane;methane;methanol;N-(3-nitro-4-pyridinyl)-1,3-thiazol-2-amine;1,3-thiazol-2-amine;1-(1,3-thiazol-2-yl)-3H-imidazo[4,5-c]pyridin-2-one;4-N-(1,3-thiazol-2-yl)pyridine-3,4-diamine
SMILESC.CC#N.CO.Nc1cnccc1Nc1nccs1.Nc1nccs1.O=[N+]([O-])c1cnccc1Cl.O=[N+]([O-])c1cnccc1Nc1nccs1.O=c1[nH]c2cnccc2n1-c1nccs1.[2H]CI
InChIInChI=1S/C9H6N4OS.C8H6N4O2S.C8H8N4S.C5H3ClN2O2.C3H4N2S.C2H3N.CH3I.CH4O.CH4/c14-8-12-6-5-10-2-1-7(6)13(8)9-11-3-4-15-9;13-12(14)7-5-9-2-1-6(7)11-8-10-3-4-15-8;9-6-5-10-2-1-7(6)12-8-11-3-4-13-8;6-4-1-2-7-3-5(4)8(9)10;4-3-5-1-2-6-3;1-2-3;2*1-2;/h1-5H,(H,12,14);1-5H,(H,9,10,11);1-5H,9H2,(H,10,11,12);1-3H;1-2H,(H2,4,5);1H3;1H3;2H,1H3;1H4/i;;;;;;1D;;
InChIKeyIMHFKRRYWRGOQV-UMMGPYKBSA-N
XLogP9.42
TPSA347.31 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds7
Heavy Atoms67
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001123.49
LogP ≤ 59.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze acetonitrile;4-chloro-3-nitropyridine;deuterio(iodo)methane;methane;methanol;N-(3-nitro-4-pyridinyl)-1,3-thiazol-2-amine;1,3-thiazol-2-amine;1-(1,3-thiazol-2-yl)-3H-imidazo[4,5-c]pyridin-2-one;4-N-(1,3-thiazol-2-yl)pyridine-3,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;4-chloro-3-nitropyridine;deuterio(iodo)methane;methane;methanol;N-(3-nitro-4-pyridinyl)-1,3-thiazol-2-amine;1,3-thiazol-2-amine;1-(1,3-thiazol-2-yl)-3H-imidazo[4,5-c]pyridin-2-one;4-N-(1,3-thiazol-2-yl)pyridine-3,4-diamine?
The IUPAC name of acetonitrile;4-chloro-3-nitropyridine;deuterio(iodo)methane;methane;methanol;N-(3-nitro-4-pyridinyl)-1,3-thiazol-2-amine;1,3-thiazol-2-amine;1-(1,3-thiazol-2-yl)-3H-imidazo[4,5-c]pyridin-2-one;4-N-(1,3-thiazol-2-yl)pyridine-3,4-diamine (CID 158740977) is acetonitrile;4-chloro-3-nitropyridine;deuterio(iodo)methane;methane;methanol;N-(3-nitro-4-pyridinyl)-1,3-thiazol-2-amine;1,3-thiazol-2-amine;1-(1,3-thiazol-2-yl)-3H-imidazo[4,5-c]pyridin-2-one;4-N-(1,3-thiazol-2-yl)pyridine-3,4-diamine.
What is the SMILES notation for acetonitrile;4-chloro-3-nitropyridine;deuterio(iodo)methane;methane;methanol;N-(3-nitro-4-pyridinyl)-1,3-thiazol-2-amine;1,3-thiazol-2-amine;1-(1,3-thiazol-2-yl)-3H-imidazo[4,5-c]pyridin-2-one;4-N-(1,3-thiazol-2-yl)pyridine-3,4-diamine?
The canonical SMILES for acetonitrile;4-chloro-3-nitropyridine;deuterio(iodo)methane;methane;methanol;N-(3-nitro-4-pyridinyl)-1,3-thiazol-2-amine;1,3-thiazol-2-amine;1-(1,3-thiazol-2-yl)-3H-imidazo[4,5-c]pyridin-2-one;4-N-(1,3-thiazol-2-yl)pyridine-3,4-diamine is C.CC#N.CO.Nc1cnccc1Nc1nccs1.Nc1nccs1.O=[N+]([O-])c1cnccc1Cl.O=[N+]([O-])c1cnccc1Nc1nccs1.O=c1[nH]c2cnccc2n1-c1nccs1.[2H]CI.
What is the InChIKey of acetonitrile;4-chloro-3-nitropyridine;deuterio(iodo)methane;methane;methanol;N-(3-nitro-4-pyridinyl)-1,3-thiazol-2-amine;1,3-thiazol-2-amine;1-(1,3-thiazol-2-yl)-3H-imidazo[4,5-c]pyridin-2-one;4-N-(1,3-thiazol-2-yl)pyridine-3,4-diamine?
The InChIKey is IMHFKRRYWRGOQV-UMMGPYKBSA-N. The full InChI is InChI=1S/C9H6N4OS.C8H6N4O2S.C8H8N4S.C5H3ClN2O2.C3H4N2S.C2H3N.CH3I.CH4O.CH4/c14-8-12-6-5-10-2-1-7(6)13(8)9-11-3-4-15-9;13-12(14)7-5-9-2-1-6(7)11-8-10-3-4-15-8;9-6-5-10-2-1-7(6)12-8-11-3-4-13-8;6-4-1-2-7-3-5(4)8(9)10;4-3-5-1-2-6-3;1-2-3;2*1-2;/h1-5H,(H,12,14);1-5H,(H,9,10,11);1-5H,9H2,(H,10,11,12);1-3H;1-2H,(H2,4,5);1H3;1H3;2H,1H3;1H4/i;;;;;;1D;;.
What are the key properties of acetonitrile;4-chloro-3-nitropyridine;deuterio(iodo)methane;methane;methanol;N-(3-nitro-4-pyridinyl)-1,3-thiazol-2-amine;1,3-thiazol-2-amine;1-(1,3-thiazol-2-yl)-3H-imidazo[4,5-c]pyridin-2-one;4-N-(1,3-thiazol-2-yl)pyridine-3,4-diamine?
acetonitrile;4-chloro-3-nitropyridine;deuterio(iodo)methane;methane;methanol;N-(3-nitro-4-pyridinyl)-1,3-thiazol-2-amine;1,3-thiazol-2-amine;1-(1,3-thiazol-2-yl)-3H-imidazo[4,5-c]pyridin-2-one;4-N-(1,3-thiazol-2-yl)pyridine-3,4-diamine has a molecular weight of 1123.49 g/mol, XLogP of 9.42, 7 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;4-chloro-3-nitropyridine;deuterio(iodo)methane;methane;methanol;N-(3-nitro-4-pyridinyl)-1,3-thiazol-2-amine;1,3-thiazol-2-amine;1-(1,3-thiazol-2-yl)-3H-imidazo[4,5-c]pyridin-2-one;4-N-(1,3-thiazol-2-yl)pyridine-3,4-diamine is sourced from PubChem (CID 158740977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).