methyl 2-[[amino-(5-propan-2-yloxy-2-pyridinyl)methylidene]carbamothioylamino]pyridine-3-carboxylate

C17H19N5O3S — CID 172734746

IUPACmethyl 2-[[amino-(5-propan-2-yloxy-2-pyridinyl)methylidene]carbamothioylamino]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1NC(=S)N=C(N)c1ccc(OC(C)C)cn1
InChIInChI=1S/C17H19N5O3S/c1-10(2)25-11-6-7-13(20-9-11)14(18)21-17(26)22-15-12(16(23)24-3)5-4-8-19-15/h4-10H,1-3H3,(H3,18,19,21,22,26)
InChIKeyIGVUVNIHGGHHJI-UHFFFAOYSA-N
MW373.44 g/mol
LogP2.15
Rot. Bonds5

About methyl 2-[[amino-(5-propan-2-yloxy-2-pyridinyl)methylidene]carbamothioylamino]pyridine-3-carboxylate

methyl 2-[[amino-(5-propan-2-yloxy-2-pyridinyl)methylidene]carbamothioylamino]pyridine-3-carboxylate (PubChem CID 172734746) has the molecular formula C17H19N5O3S and a molecular weight of 373.44 g/mol. Its IUPAC name is methyl 2-[[amino-(5-propan-2-yloxy-2-pyridinyl)methylidene]carbamothioylamino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[amino-(5-propan-2-yloxy-2-pyridinyl)methylidene]carbamothioylamino]pyridine-3-carboxylate
PubChem CID172734746
Molecular FormulaC17H19N5O3S
Molecular Weight373.44 g/mol
Exact Mass373.12
IUPAC Namemethyl 2-[[amino-(5-propan-2-yloxy-2-pyridinyl)methylidene]carbamothioylamino]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1NC(=S)N=C(N)c1ccc(OC(C)C)cn1
InChIInChI=1S/C17H19N5O3S/c1-10(2)25-11-6-7-13(20-9-11)14(18)21-17(26)22-15-12(16(23)24-3)5-4-8-19-15/h4-10H,1-3H3,(H3,18,19,21,22,26)
InChIKeyIGVUVNIHGGHHJI-UHFFFAOYSA-N
XLogP2.15
TPSA111.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.44
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 methyl 2-[[amino-(5-propan-2-yloxy-2-pyridinyl)methylidene]carbamothioylamino]pyridine-3-carboxylate?
The IUPAC name of methyl 2-[[amino-(5-propan-2-yloxy-2-pyridinyl)methylidene]carbamothioylamino]pyridine-3-carboxylate (CID 172734746) is methyl 2-[[amino-(5-propan-2-yloxy-2-pyridinyl)methylidene]carbamothioylamino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[[amino-(5-propan-2-yloxy-2-pyridinyl)methylidene]carbamothioylamino]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[[amino-(5-propan-2-yloxy-2-pyridinyl)methylidene]carbamothioylamino]pyridine-3-carboxylate is COC(=O)c1cccnc1NC(=S)N=C(N)c1ccc(OC(C)C)cn1.
What is the InChIKey of methyl 2-[[amino-(5-propan-2-yloxy-2-pyridinyl)methylidene]carbamothioylamino]pyridine-3-carboxylate?
The InChIKey is IGVUVNIHGGHHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O3S/c1-10(2)25-11-6-7-13(20-9-11)14(18)21-17(26)22-15-12(16(23)24-3)5-4-8-19-15/h4-10H,1-3H3,(H3,18,19,21,22,26).
What are the key properties of methyl 2-[[amino-(5-propan-2-yloxy-2-pyridinyl)methylidene]carbamothioylamino]pyridine-3-carboxylate?
methyl 2-[[amino-(5-propan-2-yloxy-2-pyridinyl)methylidene]carbamothioylamino]pyridine-3-carboxylate has a molecular weight of 373.44 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[amino-(5-propan-2-yloxy-2-pyridinyl)methylidene]carbamothioylamino]pyridine-3-carboxylate is sourced from PubChem (CID 172734746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).