potassium N-[4-[(6-chloro-4-oxochromen-3-yl)methylideneamino]phenyl]carbamodithioate

C17H10ClKN2O2S2 — CID 23686227

IUPACpotassium N-[4-[(6-chloro-4-oxochromen-3-yl)methylideneamino]phenyl]carbamodithioate
SMILESO=c1c(/C=N/c2ccc(NC(=S)[S-])cc2)coc2ccc(Cl)cc12.[K+]
InChIInChI=1S/C17H11ClN2O2S2.K/c18-11-1-6-15-14(7-11)16(21)10(9-22-15)8-19-12-2-4-13(5-3-12)20-17(23)24;/h1-9H,(H2,20,23,24);/q;+1/p-1/b19-8+;
InChIKeyZGYYJXLVFUCQOG-BTSUEJIHSA-M
MW412.96 g/mol
LogP1.44
Rot. Bonds3

About potassium N-[4-[(6-chloro-4-oxochromen-3-yl)methylideneamino]phenyl]carbamodithioate

potassium N-[4-[(6-chloro-4-oxochromen-3-yl)methylideneamino]phenyl]carbamodithioate (PubChem CID 23686227) has the molecular formula C17H10ClKN2O2S2 and a molecular weight of 412.96 g/mol. Its IUPAC name is potassium N-[4-[(6-chloro-4-oxochromen-3-yl)methylideneamino]phenyl]carbamodithioate.

Molecular Properties

Compound Namepotassium N-[4-[(6-chloro-4-oxochromen-3-yl)methylideneamino]phenyl]carbamodithioate
PubChem CID23686227
Molecular FormulaC17H10ClKN2O2S2
Molecular Weight412.96 g/mol
Exact Mass411.95
IUPAC Namepotassium N-[4-[(6-chloro-4-oxochromen-3-yl)methylideneamino]phenyl]carbamodithioate
SMILESO=c1c(/C=N/c2ccc(NC(=S)[S-])cc2)coc2ccc(Cl)cc12.[K+]
InChIInChI=1S/C17H11ClN2O2S2.K/c18-11-1-6-15-14(7-11)16(21)10(9-22-15)8-19-12-2-4-13(5-3-12)20-17(23)24;/h1-9H,(H2,20,23,24);/q;+1/p-1/b19-8+;
InChIKeyZGYYJXLVFUCQOG-BTSUEJIHSA-M
XLogP1.44
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.96
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

[(E)-(6-chloro-4-oxochromen-3-yl)methylideneamino]urea
CID 6887527
3-(6-chloro-4-oxochromen-3-yl)prop-2-enoate
CID 3387838
1,3-bis[(E)-(6-chloro-4-oxochromen-3-yl)methylideneamino]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 25018217
2-amino-N-[(6-chloro-4-oxochromen-3-yl)methylideneamino]-3-methylbutanamide
CID 4585020
N-[(Z)-(6-chloro-4-oxochromen-3-yl)methylideneamino]pyridine-4-carboxamide
CID 6256828
N-(3-chloro-2-methylphenyl)-N'-[(6-chloro-4-oxochromen-3-yl)methylideneamino]oxamide
CID 4227337
3,4-dichloro-N-[2-[2-[(6-chloro-4-oxochromen-3-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 3278227
zinc;bis(4-[(6-methyl-4-oxochromen-3-yl)methylideneamino]benzenesulfonamide);dihydrochloride
CID 73346691
4-butoxy-N-[(E)-(6-chloro-4-oxochromen-3-yl)methylideneamino]benzamide
CID 17385518
6-chloro-3-[(Z)-[(4-chloro-1,3-benzothiazol-2-yl)hydrazinylidene]methyl]chromen-4-one
CID 6257064
4-[[4-[(2Z)-2-[(7-chloro-4-oxochromen-3-yl)methylidene]hydrazinyl]-4-oxobutanoyl]amino]benzoic acid
CID 6185657
N-[(Z)-(6-chloro-4-oxochromen-3-yl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 6166181

Frequently Asked Questions

What is the IUPAC name of potassium N-[4-[(6-chloro-4-oxochromen-3-yl)methylideneamino]phenyl]carbamodithioate?
The IUPAC name of potassium N-[4-[(6-chloro-4-oxochromen-3-yl)methylideneamino]phenyl]carbamodithioate (CID 23686227) is potassium N-[4-[(6-chloro-4-oxochromen-3-yl)methylideneamino]phenyl]carbamodithioate.
What is the SMILES notation for potassium N-[4-[(6-chloro-4-oxochromen-3-yl)methylideneamino]phenyl]carbamodithioate?
The canonical SMILES for potassium N-[4-[(6-chloro-4-oxochromen-3-yl)methylideneamino]phenyl]carbamodithioate is O=c1c(/C=N/c2ccc(NC(=S)[S-])cc2)coc2ccc(Cl)cc12.[K+].
What is the InChIKey of potassium N-[4-[(6-chloro-4-oxochromen-3-yl)methylideneamino]phenyl]carbamodithioate?
The InChIKey is ZGYYJXLVFUCQOG-BTSUEJIHSA-M. The full InChI is InChI=1S/C17H11ClN2O2S2.K/c18-11-1-6-15-14(7-11)16(21)10(9-22-15)8-19-12-2-4-13(5-3-12)20-17(23)24;/h1-9H,(H2,20,23,24);/q;+1/p-1/b19-8+;.
What are the key properties of potassium N-[4-[(6-chloro-4-oxochromen-3-yl)methylideneamino]phenyl]carbamodithioate?
potassium N-[4-[(6-chloro-4-oxochromen-3-yl)methylideneamino]phenyl]carbamodithioate has a molecular weight of 412.96 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium N-[4-[(6-chloro-4-oxochromen-3-yl)methylideneamino]phenyl]carbamodithioate is sourced from PubChem (CID 23686227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).