1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-[3-(diethylamino)propyl]thiourea

C13H23ClN6S — CID 54585308

IUPAC1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-[3-(diethylamino)propyl]thiourea
SMILESCCN(CC)CCCNC(=S)NCc1nc(Cl)cnc1N
InChIInChI=1S/C13H23ClN6S/c1-3-20(4-2)7-5-6-16-13(21)18-8-10-12(15)17-9-11(14)19-10/h9H,3-8H2,1-2H3,(H2,15,17)(H2,16,18,21)
InChIKeyAULQDENWSDVWLA-UHFFFAOYSA-N
MW330.89 g/mol
LogP1.41
Rot. Bonds8

About 1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-[3-(diethylamino)propyl]thiourea

1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-[3-(diethylamino)propyl]thiourea (PubChem CID 54585308) has the molecular formula C13H23ClN6S and a molecular weight of 330.89 g/mol. Its IUPAC name is 1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-[3-(diethylamino)propyl]thiourea.

Molecular Properties

Compound Name1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-[3-(diethylamino)propyl]thiourea
PubChem CID54585308
Molecular FormulaC13H23ClN6S
Molecular Weight330.89 g/mol
Exact Mass330.14
IUPAC Name1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-[3-(diethylamino)propyl]thiourea
SMILESCCN(CC)CCCNC(=S)NCc1nc(Cl)cnc1N
InChIInChI=1S/C13H23ClN6S/c1-3-20(4-2)7-5-6-16-13(21)18-8-10-12(15)17-9-11(14)19-10/h9H,3-8H2,1-2H3,(H2,15,17)(H2,16,18,21)
InChIKeyAULQDENWSDVWLA-UHFFFAOYSA-N
XLogP1.41
TPSA79.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.89
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(diethylamino)propyl]thiourea?
The IUPAC name of 1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-[3-(diethylamino)propyl]thiourea (CID 54585308) is 1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-[3-(diethylamino)propyl]thiourea.
What is the SMILES notation for 1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-[3-(diethylamino)propyl]thiourea?
The canonical SMILES for 1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-[3-(diethylamino)propyl]thiourea is CCN(CC)CCCNC(=S)NCc1nc(Cl)cnc1N.
What is the InChIKey of 1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-[3-(diethylamino)propyl]thiourea?
The InChIKey is AULQDENWSDVWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23ClN6S/c1-3-20(4-2)7-5-6-16-13(21)18-8-10-12(15)17-9-11(14)19-10/h9H,3-8H2,1-2H3,(H2,15,17)(H2,16,18,21).
What are the key properties of 1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-[3-(diethylamino)propyl]thiourea?
1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-[3-(diethylamino)propyl]thiourea has a molecular weight of 330.89 g/mol, XLogP of 1.41, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-[3-(diethylamino)propyl]thiourea is sourced from PubChem (CID 54585308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).