1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-tert-butylthiourea

C10H16ClN5S — CID 54585307

IUPAC1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-tert-butylthiourea
SMILESCC(C)(C)NC(=S)NCc1nc(Cl)cnc1N
InChIInChI=1S/C10H16ClN5S/c1-10(2,3)16-9(17)14-4-6-8(12)13-5-7(11)15-6/h5H,4H2,1-3H3,(H2,12,13)(H2,14,16,17)
InChIKeyRTEHBLBXENFUKK-UHFFFAOYSA-N
MW273.79 g/mol
LogP1.47
Rot. Bonds2

About 1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-tert-butylthiourea

1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-tert-butylthiourea (PubChem CID 54585307) has the molecular formula C10H16ClN5S and a molecular weight of 273.79 g/mol. Its IUPAC name is 1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-tert-butylthiourea.

Molecular Properties

Compound Name1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-tert-butylthiourea
PubChem CID54585307
Molecular FormulaC10H16ClN5S
Molecular Weight273.79 g/mol
Exact Mass273.08
IUPAC Name1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-tert-butylthiourea
SMILESCC(C)(C)NC(=S)NCc1nc(Cl)cnc1N
InChIInChI=1S/C10H16ClN5S/c1-10(2,3)16-9(17)14-4-6-8(12)13-5-7(11)15-6/h5H,4H2,1-3H3,(H2,12,13)(H2,14,16,17)
InChIKeyRTEHBLBXENFUKK-UHFFFAOYSA-N
XLogP1.47
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.79
LogP ≤ 51.47
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-tert-butylthiourea?
The IUPAC name of 1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-tert-butylthiourea (CID 54585307) is 1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-tert-butylthiourea.
What is the SMILES notation for 1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-tert-butylthiourea?
The canonical SMILES for 1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-tert-butylthiourea is CC(C)(C)NC(=S)NCc1nc(Cl)cnc1N.
What is the InChIKey of 1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-tert-butylthiourea?
The InChIKey is RTEHBLBXENFUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClN5S/c1-10(2,3)16-9(17)14-4-6-8(12)13-5-7(11)15-6/h5H,4H2,1-3H3,(H2,12,13)(H2,14,16,17).
What are the key properties of 1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-tert-butylthiourea?
1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-tert-butylthiourea has a molecular weight of 273.79 g/mol, XLogP of 1.47, 2 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-tert-butylthiourea is sourced from PubChem (CID 54585307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).