methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate;pyridine

C17H19N5O4S2 — CID 139194452

IUPACmethyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate;pyridine
SMILESCOC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC.c1ccncc1
InChIInChI=1S/C12H14N4O4S2.C5H5N/c1-19-11(17)15-9(21)13-7-5-3-4-6-8(7)14-10(22)16-12(18)20-2;1-2-4-6-5-3-1/h3-6H,1-2H3,(H2,13,15,17,21)(H2,14,16,18,22);1-5H
InChIKeyRWWKJKRCIVPTEQ-UHFFFAOYSA-N
MW421.50 g/mol
LogP2.87
Rot. Bonds2

About methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate;pyridine

methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate;pyridine (PubChem CID 139194452) has the molecular formula C17H19N5O4S2 and a molecular weight of 421.50 g/mol. Its IUPAC name is methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate;pyridine.

Molecular Properties

Compound Namemethyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate;pyridine
PubChem CID139194452
Molecular FormulaC17H19N5O4S2
Molecular Weight421.50 g/mol
Exact Mass421.09
IUPAC Namemethyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate;pyridine
SMILESCOC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC.c1ccncc1
InChIInChI=1S/C12H14N4O4S2.C5H5N/c1-19-11(17)15-9(21)13-7-5-3-4-6-8(7)14-10(22)16-12(18)20-2;1-2-4-6-5-3-1/h3-6H,1-2H3,(H2,13,15,17,21)(H2,14,16,18,22);1-5H
InChIKeyRWWKJKRCIVPTEQ-UHFFFAOYSA-N
XLogP2.87
TPSA113.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 52.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate;pyridine?
The IUPAC name of methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate;pyridine (CID 139194452) is methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate;pyridine.
What is the SMILES notation for methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate;pyridine?
The canonical SMILES for methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate;pyridine is COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC.c1ccncc1.
What is the InChIKey of methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate;pyridine?
The InChIKey is RWWKJKRCIVPTEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4S2.C5H5N/c1-19-11(17)15-9(21)13-7-5-3-4-6-8(7)14-10(22)16-12(18)20-2;1-2-4-6-5-3-1/h3-6H,1-2H3,(H2,13,15,17,21)(H2,14,16,18,22);1-5H.
What are the key properties of methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate;pyridine?
methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate;pyridine has a molecular weight of 421.50 g/mol, XLogP of 2.87, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate;pyridine is sourced from PubChem (CID 139194452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).