1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-(3,5-dichlorophenyl)thiourea

C12H10Cl3N5S — CID 54584381

IUPAC1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-(3,5-dichlorophenyl)thiourea
SMILESNc1ncc(Cl)nc1CNC(=S)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C12H10Cl3N5S/c13-6-1-7(14)3-8(2-6)19-12(21)18-4-9-11(16)17-5-10(15)20-9/h1-3,5H,4H2,(H2,16,17)(H2,18,19,21)
InChIKeyOKKIRFVLOKJGRI-UHFFFAOYSA-N
MW362.67 g/mol
LogP3.51
Rot. Bonds3

About 1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-(3,5-dichlorophenyl)thiourea

1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-(3,5-dichlorophenyl)thiourea (PubChem CID 54584381) has the molecular formula C12H10Cl3N5S and a molecular weight of 362.67 g/mol. Its IUPAC name is 1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-(3,5-dichlorophenyl)thiourea.

Molecular Properties

Compound Name1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-(3,5-dichlorophenyl)thiourea
PubChem CID54584381
Molecular FormulaC12H10Cl3N5S
Molecular Weight362.67 g/mol
Exact Mass360.97
IUPAC Name1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-(3,5-dichlorophenyl)thiourea
SMILESNc1ncc(Cl)nc1CNC(=S)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C12H10Cl3N5S/c13-6-1-7(14)3-8(2-6)19-12(21)18-4-9-11(16)17-5-10(15)20-9/h1-3,5H,4H2,(H2,16,17)(H2,18,19,21)
InChIKeyOKKIRFVLOKJGRI-UHFFFAOYSA-N
XLogP3.51
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.67
LogP ≤ 53.51
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-(3,5-dichlorophenyl)thiourea?
The IUPAC name of 1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-(3,5-dichlorophenyl)thiourea (CID 54584381) is 1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-(3,5-dichlorophenyl)thiourea.
What is the SMILES notation for 1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-(3,5-dichlorophenyl)thiourea?
The canonical SMILES for 1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-(3,5-dichlorophenyl)thiourea is Nc1ncc(Cl)nc1CNC(=S)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-(3,5-dichlorophenyl)thiourea?
The InChIKey is OKKIRFVLOKJGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl3N5S/c13-6-1-7(14)3-8(2-6)19-12(21)18-4-9-11(16)17-5-10(15)20-9/h1-3,5H,4H2,(H2,16,17)(H2,18,19,21).
What are the key properties of 1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-(3,5-dichlorophenyl)thiourea?
1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-(3,5-dichlorophenyl)thiourea has a molecular weight of 362.67 g/mol, XLogP of 3.51, 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-(3,5-dichlorophenyl)thiourea is sourced from PubChem (CID 54584381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).