1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-(4-chlorophenyl)thiourea

C12H11Cl2N5S — CID 54580392

IUPAC1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-(4-chlorophenyl)thiourea
SMILESNc1ncc(Cl)nc1CNC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C12H11Cl2N5S/c13-7-1-3-8(4-2-7)18-12(20)17-5-9-11(15)16-6-10(14)19-9/h1-4,6H,5H2,(H2,15,16)(H2,17,18,20)
InChIKeyFATZSGFQHPMMBP-UHFFFAOYSA-N
MW328.23 g/mol
LogP2.85
Rot. Bonds3

About 1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-(4-chlorophenyl)thiourea

1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-(4-chlorophenyl)thiourea (PubChem CID 54580392) has the molecular formula C12H11Cl2N5S and a molecular weight of 328.23 g/mol. Its IUPAC name is 1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-(4-chlorophenyl)thiourea.

Molecular Properties

Compound Name1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-(4-chlorophenyl)thiourea
PubChem CID54580392
Molecular FormulaC12H11Cl2N5S
Molecular Weight328.23 g/mol
Exact Mass327.01
IUPAC Name1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-(4-chlorophenyl)thiourea
SMILESNc1ncc(Cl)nc1CNC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C12H11Cl2N5S/c13-7-1-3-8(4-2-7)18-12(20)17-5-9-11(15)16-6-10(14)19-9/h1-4,6H,5H2,(H2,15,16)(H2,17,18,20)
InChIKeyFATZSGFQHPMMBP-UHFFFAOYSA-N
XLogP2.85
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.23
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-(4-chlorophenyl)thiourea?
The IUPAC name of 1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-(4-chlorophenyl)thiourea (CID 54580392) is 1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-(4-chlorophenyl)thiourea.
What is the SMILES notation for 1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-(4-chlorophenyl)thiourea?
The canonical SMILES for 1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-(4-chlorophenyl)thiourea is Nc1ncc(Cl)nc1CNC(=S)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-(4-chlorophenyl)thiourea?
The InChIKey is FATZSGFQHPMMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2N5S/c13-7-1-3-8(4-2-7)18-12(20)17-5-9-11(15)16-6-10(14)19-9/h1-4,6H,5H2,(H2,15,16)(H2,17,18,20).
What are the key properties of 1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-(4-chlorophenyl)thiourea?
1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-(4-chlorophenyl)thiourea has a molecular weight of 328.23 g/mol, XLogP of 2.85, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-(4-chlorophenyl)thiourea is sourced from PubChem (CID 54580392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).