ethyl N'-carbamothioyl-N-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]carbamimidothioate

C19H22N4OS2 — CID 150985488

IUPACethyl N'-carbamothioyl-N-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]carbamimidothioate
SMILESCCSC(=NC(N)=S)Nc1c(-c2ccnc(OC)c2)ccc2c1CCC2
InChIInChI=1S/C19H22N4OS2/c1-3-26-19(23-18(20)25)22-17-14-6-4-5-12(14)7-8-15(17)13-9-10-21-16(11-13)24-2/h7-11H,3-6H2,1-2H3,(H3,20,22,23,25)
InChIKeyLQZKZLDBAJLMNN-UHFFFAOYSA-N
MW386.55 g/mol
LogP4.01
Rot. Bonds4

About ethyl N'-carbamothioyl-N-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]carbamimidothioate

ethyl N'-carbamothioyl-N-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]carbamimidothioate (PubChem CID 150985488) has the molecular formula C19H22N4OS2 and a molecular weight of 386.55 g/mol. Its IUPAC name is ethyl N'-carbamothioyl-N-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]carbamimidothioate.

Molecular Properties

Compound Nameethyl N'-carbamothioyl-N-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]carbamimidothioate
PubChem CID150985488
Molecular FormulaC19H22N4OS2
Molecular Weight386.55 g/mol
Exact Mass386.12
IUPAC Nameethyl N'-carbamothioyl-N-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]carbamimidothioate
SMILESCCSC(=NC(N)=S)Nc1c(-c2ccnc(OC)c2)ccc2c1CCC2
InChIInChI=1S/C19H22N4OS2/c1-3-26-19(23-18(20)25)22-17-14-6-4-5-12(14)7-8-15(17)13-9-10-21-16(11-13)24-2/h7-11H,3-6H2,1-2H3,(H3,20,22,23,25)
InChIKeyLQZKZLDBAJLMNN-UHFFFAOYSA-N
XLogP4.01
TPSA72.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.55
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N'-carbamothioyl-N-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]carbamimidothioate?
The IUPAC name of ethyl N'-carbamothioyl-N-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]carbamimidothioate (CID 150985488) is ethyl N'-carbamothioyl-N-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]carbamimidothioate.
What is the SMILES notation for ethyl N'-carbamothioyl-N-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]carbamimidothioate?
The canonical SMILES for ethyl N'-carbamothioyl-N-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]carbamimidothioate is CCSC(=NC(N)=S)Nc1c(-c2ccnc(OC)c2)ccc2c1CCC2.
What is the InChIKey of ethyl N'-carbamothioyl-N-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]carbamimidothioate?
The InChIKey is LQZKZLDBAJLMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4OS2/c1-3-26-19(23-18(20)25)22-17-14-6-4-5-12(14)7-8-15(17)13-9-10-21-16(11-13)24-2/h7-11H,3-6H2,1-2H3,(H3,20,22,23,25).
What are the key properties of ethyl N'-carbamothioyl-N-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]carbamimidothioate?
ethyl N'-carbamothioyl-N-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]carbamimidothioate has a molecular weight of 386.55 g/mol, XLogP of 4.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N'-carbamothioyl-N-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]carbamimidothioate is sourced from PubChem (CID 150985488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).