methyl N-[[2-(methoxycarbonylcarbamothioylamino)-5-phenoxy-3-pyridinyl]carbamothioyl]carbamate

C17H17N5O5S2 — CID 21485978

IUPACmethyl N-[[2-(methoxycarbonylcarbamothioylamino)-5-phenoxy-3-pyridinyl]carbamothioyl]carbamate
SMILESCOC(=O)NC(=S)Nc1cc(Oc2ccccc2)cnc1NC(=S)NC(=O)OC
InChIInChI=1S/C17H17N5O5S2/c1-25-16(23)21-14(28)19-12-8-11(27-10-6-4-3-5-7-10)9-18-13(12)20-15(29)22-17(24)26-2/h3-9H,1-2H3,(H2,19,21,23,28)(H2,18,20,22,24,29)
InChIKeyIDJGNWYFNSXPSZ-UHFFFAOYSA-N
MW435.49 g/mol
LogP2.98
Rot. Bonds4

About methyl N-[[2-(methoxycarbonylcarbamothioylamino)-5-phenoxy-3-pyridinyl]carbamothioyl]carbamate

methyl N-[[2-(methoxycarbonylcarbamothioylamino)-5-phenoxy-3-pyridinyl]carbamothioyl]carbamate (PubChem CID 21485978) has the molecular formula C17H17N5O5S2 and a molecular weight of 435.49 g/mol. Its IUPAC name is methyl N-[[2-(methoxycarbonylcarbamothioylamino)-5-phenoxy-3-pyridinyl]carbamothioyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[2-(methoxycarbonylcarbamothioylamino)-5-phenoxy-3-pyridinyl]carbamothioyl]carbamate
PubChem CID21485978
Molecular FormulaC17H17N5O5S2
Molecular Weight435.49 g/mol
Exact Mass435.07
IUPAC Namemethyl N-[[2-(methoxycarbonylcarbamothioylamino)-5-phenoxy-3-pyridinyl]carbamothioyl]carbamate
SMILESCOC(=O)NC(=S)Nc1cc(Oc2ccccc2)cnc1NC(=S)NC(=O)OC
InChIInChI=1S/C17H17N5O5S2/c1-25-16(23)21-14(28)19-12-8-11(27-10-6-4-3-5-7-10)9-18-13(12)20-15(29)22-17(24)26-2/h3-9H,1-2H3,(H2,19,21,23,28)(H2,18,20,22,24,29)
InChIKeyIDJGNWYFNSXPSZ-UHFFFAOYSA-N
XLogP2.98
TPSA122.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 52.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl N-[[2-(methoxycarbonylcarbamothioylamino)-5-phenoxy-3-pyridinyl]carbamothioyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl N-[[2-(methoxycarbonylcarbamothioylamino)-5-phenoxy-3-pyridinyl]carbamothioyl]carbamate?
The IUPAC name of methyl N-[[2-(methoxycarbonylcarbamothioylamino)-5-phenoxy-3-pyridinyl]carbamothioyl]carbamate (CID 21485978) is methyl N-[[2-(methoxycarbonylcarbamothioylamino)-5-phenoxy-3-pyridinyl]carbamothioyl]carbamate.
What is the SMILES notation for methyl N-[[2-(methoxycarbonylcarbamothioylamino)-5-phenoxy-3-pyridinyl]carbamothioyl]carbamate?
The canonical SMILES for methyl N-[[2-(methoxycarbonylcarbamothioylamino)-5-phenoxy-3-pyridinyl]carbamothioyl]carbamate is COC(=O)NC(=S)Nc1cc(Oc2ccccc2)cnc1NC(=S)NC(=O)OC.
What is the InChIKey of methyl N-[[2-(methoxycarbonylcarbamothioylamino)-5-phenoxy-3-pyridinyl]carbamothioyl]carbamate?
The InChIKey is IDJGNWYFNSXPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O5S2/c1-25-16(23)21-14(28)19-12-8-11(27-10-6-4-3-5-7-10)9-18-13(12)20-15(29)22-17(24)26-2/h3-9H,1-2H3,(H2,19,21,23,28)(H2,18,20,22,24,29).
What are the key properties of methyl N-[[2-(methoxycarbonylcarbamothioylamino)-5-phenoxy-3-pyridinyl]carbamothioyl]carbamate?
methyl N-[[2-(methoxycarbonylcarbamothioylamino)-5-phenoxy-3-pyridinyl]carbamothioyl]carbamate has a molecular weight of 435.49 g/mol, XLogP of 2.98, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[2-(methoxycarbonylcarbamothioylamino)-5-phenoxy-3-pyridinyl]carbamothioyl]carbamate is sourced from PubChem (CID 21485978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).