1-[(3-amino-6-ethylpyrazin-2-yl)methyl]-3-phenylthiourea

C14H17N5S — CID 54583390

IUPAC1-[(3-amino-6-ethylpyrazin-2-yl)methyl]-3-phenylthiourea
SMILESCCc1cnc(N)c(CNC(=S)Nc2ccccc2)n1
InChIInChI=1S/C14H17N5S/c1-2-10-8-16-13(15)12(18-10)9-17-14(20)19-11-6-4-3-5-7-11/h3-8H,2,9H2,1H3,(H2,15,16)(H2,17,19,20)
InChIKeyWMYIWTUHBXPYKG-UHFFFAOYSA-N
MW287.39 g/mol
LogP2.11
Rot. Bonds4

About 1-[(3-amino-6-ethylpyrazin-2-yl)methyl]-3-phenylthiourea

1-[(3-amino-6-ethylpyrazin-2-yl)methyl]-3-phenylthiourea (PubChem CID 54583390) has the molecular formula C14H17N5S and a molecular weight of 287.39 g/mol. Its IUPAC name is 1-[(3-amino-6-ethylpyrazin-2-yl)methyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(3-amino-6-ethylpyrazin-2-yl)methyl]-3-phenylthiourea
PubChem CID54583390
Molecular FormulaC14H17N5S
Molecular Weight287.39 g/mol
Exact Mass287.12
IUPAC Name1-[(3-amino-6-ethylpyrazin-2-yl)methyl]-3-phenylthiourea
SMILESCCc1cnc(N)c(CNC(=S)Nc2ccccc2)n1
InChIInChI=1S/C14H17N5S/c1-2-10-8-16-13(15)12(18-10)9-17-14(20)19-11-6-4-3-5-7-11/h3-8H,2,9H2,1H3,(H2,15,16)(H2,17,19,20)
InChIKeyWMYIWTUHBXPYKG-UHFFFAOYSA-N
XLogP2.11
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 52.11
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-ethylpyrazin-2-yl)methyl]-3-phenylthiourea?
The IUPAC name of 1-[(3-amino-6-ethylpyrazin-2-yl)methyl]-3-phenylthiourea (CID 54583390) is 1-[(3-amino-6-ethylpyrazin-2-yl)methyl]-3-phenylthiourea.
What is the SMILES notation for 1-[(3-amino-6-ethylpyrazin-2-yl)methyl]-3-phenylthiourea?
The canonical SMILES for 1-[(3-amino-6-ethylpyrazin-2-yl)methyl]-3-phenylthiourea is CCc1cnc(N)c(CNC(=S)Nc2ccccc2)n1.
What is the InChIKey of 1-[(3-amino-6-ethylpyrazin-2-yl)methyl]-3-phenylthiourea?
The InChIKey is WMYIWTUHBXPYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5S/c1-2-10-8-16-13(15)12(18-10)9-17-14(20)19-11-6-4-3-5-7-11/h3-8H,2,9H2,1H3,(H2,15,16)(H2,17,19,20).
What are the key properties of 1-[(3-amino-6-ethylpyrazin-2-yl)methyl]-3-phenylthiourea?
1-[(3-amino-6-ethylpyrazin-2-yl)methyl]-3-phenylthiourea has a molecular weight of 287.39 g/mol, XLogP of 2.11, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-amino-6-ethylpyrazin-2-yl)methyl]-3-phenylthiourea is sourced from PubChem (CID 54583390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).