[[1-[(6-chloro-3-pyridinyl)methyl]-6-oxo-2,3-dihydropyrazin-5-yl]amino]thiourea

C11H13ClN6OS — CID 11130785

IUPAC[[1-[(6-chloro-3-pyridinyl)methyl]-6-oxo-2,3-dihydropyrazin-5-yl]amino]thiourea
SMILESNC(=S)NNC1=NCCN(Cc2ccc(Cl)nc2)C1=O
InChIInChI=1S/C11H13ClN6OS/c12-8-2-1-7(5-15-8)6-18-4-3-14-9(10(18)19)16-17-11(13)20/h1-2,5H,3-4,6H2,(H,14,16)(H3,13,17,20)
InChIKeyOASMCRWETNVZGJ-UHFFFAOYSA-N
MW312.79 g/mol
LogP-0.19
Rot. Bonds2

About [[1-[(6-chloro-3-pyridinyl)methyl]-6-oxo-2,3-dihydropyrazin-5-yl]amino]thiourea

[[1-[(6-chloro-3-pyridinyl)methyl]-6-oxo-2,3-dihydropyrazin-5-yl]amino]thiourea (PubChem CID 11130785) has the molecular formula C11H13ClN6OS and a molecular weight of 312.79 g/mol. Its IUPAC name is [[1-[(6-chloro-3-pyridinyl)methyl]-6-oxo-2,3-dihydropyrazin-5-yl]amino]thiourea.

Molecular Properties

Compound Name[[1-[(6-chloro-3-pyridinyl)methyl]-6-oxo-2,3-dihydropyrazin-5-yl]amino]thiourea
PubChem CID11130785
Molecular FormulaC11H13ClN6OS
Molecular Weight312.79 g/mol
Exact Mass312.06
IUPAC Name[[1-[(6-chloro-3-pyridinyl)methyl]-6-oxo-2,3-dihydropyrazin-5-yl]amino]thiourea
SMILESNC(=S)NNC1=NCCN(Cc2ccc(Cl)nc2)C1=O
InChIInChI=1S/C11H13ClN6OS/c12-8-2-1-7(5-15-8)6-18-4-3-14-9(10(18)19)16-17-11(13)20/h1-2,5H,3-4,6H2,(H,14,16)(H3,13,17,20)
InChIKeyOASMCRWETNVZGJ-UHFFFAOYSA-N
XLogP-0.19
TPSA95.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.79
LogP ≤ 5-0.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [[1-[(6-chloro-3-pyridinyl)methyl]-6-oxo-2,3-dihydropyrazin-5-yl]amino]thiourea 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 [[1-[(6-chloro-3-pyridinyl)methyl]-6-oxo-2,3-dihydropyrazin-5-yl]amino]thiourea?
The IUPAC name of [[1-[(6-chloro-3-pyridinyl)methyl]-6-oxo-2,3-dihydropyrazin-5-yl]amino]thiourea (CID 11130785) is [[1-[(6-chloro-3-pyridinyl)methyl]-6-oxo-2,3-dihydropyrazin-5-yl]amino]thiourea.
What is the SMILES notation for [[1-[(6-chloro-3-pyridinyl)methyl]-6-oxo-2,3-dihydropyrazin-5-yl]amino]thiourea?
The canonical SMILES for [[1-[(6-chloro-3-pyridinyl)methyl]-6-oxo-2,3-dihydropyrazin-5-yl]amino]thiourea is NC(=S)NNC1=NCCN(Cc2ccc(Cl)nc2)C1=O.
What is the InChIKey of [[1-[(6-chloro-3-pyridinyl)methyl]-6-oxo-2,3-dihydropyrazin-5-yl]amino]thiourea?
The InChIKey is OASMCRWETNVZGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN6OS/c12-8-2-1-7(5-15-8)6-18-4-3-14-9(10(18)19)16-17-11(13)20/h1-2,5H,3-4,6H2,(H,14,16)(H3,13,17,20).
What are the key properties of [[1-[(6-chloro-3-pyridinyl)methyl]-6-oxo-2,3-dihydropyrazin-5-yl]amino]thiourea?
[[1-[(6-chloro-3-pyridinyl)methyl]-6-oxo-2,3-dihydropyrazin-5-yl]amino]thiourea has a molecular weight of 312.79 g/mol, XLogP of -0.19, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-[(6-chloro-3-pyridinyl)methyl]-6-oxo-2,3-dihydropyrazin-5-yl]amino]thiourea is sourced from PubChem (CID 11130785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).