potassium N-(pyridin-3-ylmethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]carbamodithioate

C17H19KN2O3S2 — CID 122204871

IUPACpotassium N-(pyridin-3-ylmethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]carbamodithioate
SMILESCOc1cc(CN(Cc2cccnc2)C(=S)[S-])cc(OC)c1OC.[K+]
InChIInChI=1S/C17H20N2O3S2.K/c1-20-14-7-13(8-15(21-2)16(14)22-3)11-19(17(23)24)10-12-5-4-6-18-9-12;/h4-9H,10-11H2,1-3H3,(H,23,24);/q;+1/p-1
InChIKeyAONQYZJJLRXDLX-UHFFFAOYSA-M
MW402.58 g/mol
LogP-0.05
Rot. Bonds7

About potassium N-(pyridin-3-ylmethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]carbamodithioate

potassium N-(pyridin-3-ylmethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]carbamodithioate (PubChem CID 122204871) has the molecular formula C17H19KN2O3S2 and a molecular weight of 402.58 g/mol. Its IUPAC name is potassium N-(pyridin-3-ylmethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]carbamodithioate.

Molecular Properties

Compound Namepotassium N-(pyridin-3-ylmethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]carbamodithioate
PubChem CID122204871
Molecular FormulaC17H19KN2O3S2
Molecular Weight402.58 g/mol
Exact Mass402.05
IUPAC Namepotassium N-(pyridin-3-ylmethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]carbamodithioate
SMILESCOc1cc(CN(Cc2cccnc2)C(=S)[S-])cc(OC)c1OC.[K+]
InChIInChI=1S/C17H20N2O3S2.K/c1-20-14-7-13(8-15(21-2)16(14)22-3)11-19(17(23)24)10-12-5-4-6-18-9-12;/h4-9H,10-11H2,1-3H3,(H,23,24);/q;+1/p-1
InChIKeyAONQYZJJLRXDLX-UHFFFAOYSA-M
XLogP-0.05
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.58
LogP ≤ 5-0.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

potassium N-(2-phenylethyl)-N-(pyridin-3-ylmethyl)carbamodithioate
CID 102336342
(E)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 52725212
3-(2,4-dimethoxyphenyl)-1-[(2,3-dimethoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 4250092
1-benzyl-3-(3-chloro-4-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 3504371
1-[(4-tert-butylphenyl)methyl]-3-(2-methoxy-5-methylphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 4519202
3-(2-methoxy-5-methylphenyl)-1-(pyridin-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea
CID 5003666
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methylphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 4080886
1-pyridin-3-yl-3-(3,4,5-trimethoxyphenyl)propan-1-one
CID 94921716
3-(3,4,5-trimethoxyphenyl)pyridine
CID 141070241
N-[(3,5-dichlorophenyl)methyl]-4-fluoro-3-methoxy-N-(pyridin-3-ylmethyl)benzamide
CID 168853803
3-(4-bromophenyl)-1-[(2-methoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 3340514
1-[(2-fluorophenyl)methyl]-3-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 17371018

Frequently Asked Questions

What is the IUPAC name of potassium N-(pyridin-3-ylmethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]carbamodithioate?
The IUPAC name of potassium N-(pyridin-3-ylmethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]carbamodithioate (CID 122204871) is potassium N-(pyridin-3-ylmethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]carbamodithioate.
What is the SMILES notation for potassium N-(pyridin-3-ylmethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]carbamodithioate?
The canonical SMILES for potassium N-(pyridin-3-ylmethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]carbamodithioate is COc1cc(CN(Cc2cccnc2)C(=S)[S-])cc(OC)c1OC.[K+].
What is the InChIKey of potassium N-(pyridin-3-ylmethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]carbamodithioate?
The InChIKey is AONQYZJJLRXDLX-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H20N2O3S2.K/c1-20-14-7-13(8-15(21-2)16(14)22-3)11-19(17(23)24)10-12-5-4-6-18-9-12;/h4-9H,10-11H2,1-3H3,(H,23,24);/q;+1/p-1.
What are the key properties of potassium N-(pyridin-3-ylmethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]carbamodithioate?
potassium N-(pyridin-3-ylmethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]carbamodithioate has a molecular weight of 402.58 g/mol, XLogP of -0.05, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for potassium N-(pyridin-3-ylmethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]carbamodithioate is sourced from PubChem (CID 122204871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).