gallium 3-[(Z)-[1-[6-[(Z)-C-acetyl-N-(dimethylcarbamothioylamino)carbonimidoyl]-2-pyridinyl]-2-oxopropylidene]amino]-1,1-dimethylthiourea

C17H23GaN7O2S2+3 — CID 71492936

IUPACgallium 3-[(Z)-[1-[6-[(Z)-C-acetyl-N-(dimethylcarbamothioylamino)carbonimidoyl]-2-pyridinyl]-2-oxopropylidene]amino]-1,1-dimethylthiourea
SMILESCC(=O)/C(=N\NC(=S)N(C)C)c1cccc(/C(=N/NC(=S)N(C)C)C(C)=O)n1.[Ga+3]
InChIInChI=1S/C17H23N7O2S2.Ga/c1-10(25)14(19-21-16(27)23(3)4)12-8-7-9-13(18-12)15(11(2)26)20-22-17(28)24(5)6;/h7-9H,1-6H3,(H,21,27)(H,22,28);/q;+3/b19-14+,20-15+;
InChIKeyAFRKWKTTWUVJJU-DEFBRMOASA-N
MW491.28 g/mol
LogP0.16
Rot. Bonds6

About gallium 3-[(Z)-[1-[6-[(Z)-C-acetyl-N-(dimethylcarbamothioylamino)carbonimidoyl]-2-pyridinyl]-2-oxopropylidene]amino]-1,1-dimethylthiourea

gallium 3-[(Z)-[1-[6-[(Z)-C-acetyl-N-(dimethylcarbamothioylamino)carbonimidoyl]-2-pyridinyl]-2-oxopropylidene]amino]-1,1-dimethylthiourea (PubChem CID 71492936) has the molecular formula C17H23GaN7O2S2+3 and a molecular weight of 491.28 g/mol. Its IUPAC name is gallium 3-[(Z)-[1-[6-[(Z)-C-acetyl-N-(dimethylcarbamothioylamino)carbonimidoyl]-2-pyridinyl]-2-oxopropylidene]amino]-1,1-dimethylthiourea.

Molecular Properties

Compound Namegallium 3-[(Z)-[1-[6-[(Z)-C-acetyl-N-(dimethylcarbamothioylamino)carbonimidoyl]-2-pyridinyl]-2-oxopropylidene]amino]-1,1-dimethylthiourea
PubChem CID71492936
Molecular FormulaC17H23GaN7O2S2+3
Molecular Weight491.28 g/mol
Exact Mass490.06
IUPAC Namegallium 3-[(Z)-[1-[6-[(Z)-C-acetyl-N-(dimethylcarbamothioylamino)carbonimidoyl]-2-pyridinyl]-2-oxopropylidene]amino]-1,1-dimethylthiourea
SMILESCC(=O)/C(=N\NC(=S)N(C)C)c1cccc(/C(=N/NC(=S)N(C)C)C(C)=O)n1.[Ga+3]
InChIInChI=1S/C17H23N7O2S2.Ga/c1-10(25)14(19-21-16(27)23(3)4)12-8-7-9-13(18-12)15(11(2)26)20-22-17(28)24(5)6;/h7-9H,1-6H3,(H,21,27)(H,22,28);/q;+3/b19-14+,20-15+;
InChIKeyAFRKWKTTWUVJJU-DEFBRMOASA-N
XLogP0.16
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.28
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

bromocopper(1+);1,1-dimethyl-3-(1-pyridin-2-ylethylideneamino)thiourea
CID 50919901
3-[(E)-1-[6-[(Z)-N-(diethylcarbamothioylamino)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]-1,1-diethylthiourea
CID 5465930
2-N,2-N,6-N,6-N-tetramethylpyridine-2,6-dicarboxamide
CID 10955130
N-[(E)-1-[6-[(E)-C-methyl-N-(propanoylamino)carbonimidoyl]-2-pyridinyl]ethylideneamino]propanamide;dihydrochloride
CID 172954645
2-N,6-N-bis(diethylcarbamothioyl)pyridine-2,6-dicarboxamide
CID 132595682
[1-[6-[N-(carbamothioylamino)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]thiourea
CID 3940512
3-[(E)-benzylideneamino]-1,1-dimethylthiourea
CID 13297422
6-(dimethylaminocarbamoyl)pyridine-2-carboxylic acid
CID 83023717
N-[(E)-1-[6-[(E)-N-(dimethylamino)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]-N-methylmethanamine
CID 15522728
2-N,6-N-bis[3-[acetyl(hydroxy)amino]propyl]pyridine-2,6-dicarboxamide
CID 13417375
6-acetylpyridine-2-carboxylic acid;6-ethanethioylpyridine-2-carboxylic acid
CID 144731400
4-tert-butyl-N-[(E)-1-[6-[(E)-N-[(4-tert-butylbenzoyl)amino]-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]benzamide
CID 15787905

Frequently Asked Questions

What is the IUPAC name of gallium 3-[(Z)-[1-[6-[(Z)-C-acetyl-N-(dimethylcarbamothioylamino)carbonimidoyl]-2-pyridinyl]-2-oxopropylidene]amino]-1,1-dimethylthiourea?
The IUPAC name of gallium 3-[(Z)-[1-[6-[(Z)-C-acetyl-N-(dimethylcarbamothioylamino)carbonimidoyl]-2-pyridinyl]-2-oxopropylidene]amino]-1,1-dimethylthiourea (CID 71492936) is gallium 3-[(Z)-[1-[6-[(Z)-C-acetyl-N-(dimethylcarbamothioylamino)carbonimidoyl]-2-pyridinyl]-2-oxopropylidene]amino]-1,1-dimethylthiourea.
What is the SMILES notation for gallium 3-[(Z)-[1-[6-[(Z)-C-acetyl-N-(dimethylcarbamothioylamino)carbonimidoyl]-2-pyridinyl]-2-oxopropylidene]amino]-1,1-dimethylthiourea?
The canonical SMILES for gallium 3-[(Z)-[1-[6-[(Z)-C-acetyl-N-(dimethylcarbamothioylamino)carbonimidoyl]-2-pyridinyl]-2-oxopropylidene]amino]-1,1-dimethylthiourea is CC(=O)/C(=N\NC(=S)N(C)C)c1cccc(/C(=N/NC(=S)N(C)C)C(C)=O)n1.[Ga+3].
What is the InChIKey of gallium 3-[(Z)-[1-[6-[(Z)-C-acetyl-N-(dimethylcarbamothioylamino)carbonimidoyl]-2-pyridinyl]-2-oxopropylidene]amino]-1,1-dimethylthiourea?
The InChIKey is AFRKWKTTWUVJJU-DEFBRMOASA-N. The full InChI is InChI=1S/C17H23N7O2S2.Ga/c1-10(25)14(19-21-16(27)23(3)4)12-8-7-9-13(18-12)15(11(2)26)20-22-17(28)24(5)6;/h7-9H,1-6H3,(H,21,27)(H,22,28);/q;+3/b19-14+,20-15+;.
What are the key properties of gallium 3-[(Z)-[1-[6-[(Z)-C-acetyl-N-(dimethylcarbamothioylamino)carbonimidoyl]-2-pyridinyl]-2-oxopropylidene]amino]-1,1-dimethylthiourea?
gallium 3-[(Z)-[1-[6-[(Z)-C-acetyl-N-(dimethylcarbamothioylamino)carbonimidoyl]-2-pyridinyl]-2-oxopropylidene]amino]-1,1-dimethylthiourea has a molecular weight of 491.28 g/mol, XLogP of 0.16, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for gallium 3-[(Z)-[1-[6-[(Z)-C-acetyl-N-(dimethylcarbamothioylamino)carbonimidoyl]-2-pyridinyl]-2-oxopropylidene]amino]-1,1-dimethylthiourea is sourced from PubChem (CID 71492936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).