1-[3-[5-(hydroxymethyl)thiophen-2-yl]pyrido[2,3-b]pyrazin-6-yl]-3-prop-2-enylthiourea

C16H15N5OS2 — CID 88994375

IUPAC1-[3-[5-(hydroxymethyl)thiophen-2-yl]pyrido[2,3-b]pyrazin-6-yl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1ccc2ncc(-c3ccc(CO)s3)nc2n1
InChIInChI=1S/C16H15N5OS2/c1-2-7-17-16(23)21-14-6-4-11-15(20-14)19-12(8-18-11)13-5-3-10(9-22)24-13/h2-6,8,22H,1,7,9H2,(H2,17,19,20,21,23)
InChIKeyBCQGXNQWGYUXLO-UHFFFAOYSA-N
MW357.46 g/mol
LogP2.72
Rot. Bonds5

About 1-[3-[5-(hydroxymethyl)thiophen-2-yl]pyrido[2,3-b]pyrazin-6-yl]-3-prop-2-enylthiourea

1-[3-[5-(hydroxymethyl)thiophen-2-yl]pyrido[2,3-b]pyrazin-6-yl]-3-prop-2-enylthiourea (PubChem CID 88994375) has the molecular formula C16H15N5OS2 and a molecular weight of 357.46 g/mol. Its IUPAC name is 1-[3-[5-(hydroxymethyl)thiophen-2-yl]pyrido[2,3-b]pyrazin-6-yl]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[3-[5-(hydroxymethyl)thiophen-2-yl]pyrido[2,3-b]pyrazin-6-yl]-3-prop-2-enylthiourea
PubChem CID88994375
Molecular FormulaC16H15N5OS2
Molecular Weight357.46 g/mol
Exact Mass357.07
IUPAC Name1-[3-[5-(hydroxymethyl)thiophen-2-yl]pyrido[2,3-b]pyrazin-6-yl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1ccc2ncc(-c3ccc(CO)s3)nc2n1
InChIInChI=1S/C16H15N5OS2/c1-2-7-17-16(23)21-14-6-4-11-15(20-14)19-12(8-18-11)13-5-3-10(9-22)24-13/h2-6,8,22H,1,7,9H2,(H2,17,19,20,21,23)
InChIKeyBCQGXNQWGYUXLO-UHFFFAOYSA-N
XLogP2.72
TPSA82.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-[5-(hydroxymethyl)thiophen-2-yl]pyrido[2,3-b]pyrazin-6-yl]-3-prop-2-enylthiourea?
The IUPAC name of 1-[3-[5-(hydroxymethyl)thiophen-2-yl]pyrido[2,3-b]pyrazin-6-yl]-3-prop-2-enylthiourea (CID 88994375) is 1-[3-[5-(hydroxymethyl)thiophen-2-yl]pyrido[2,3-b]pyrazin-6-yl]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[3-[5-(hydroxymethyl)thiophen-2-yl]pyrido[2,3-b]pyrazin-6-yl]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[3-[5-(hydroxymethyl)thiophen-2-yl]pyrido[2,3-b]pyrazin-6-yl]-3-prop-2-enylthiourea is C=CCNC(=S)Nc1ccc2ncc(-c3ccc(CO)s3)nc2n1.
What is the InChIKey of 1-[3-[5-(hydroxymethyl)thiophen-2-yl]pyrido[2,3-b]pyrazin-6-yl]-3-prop-2-enylthiourea?
The InChIKey is BCQGXNQWGYUXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5OS2/c1-2-7-17-16(23)21-14-6-4-11-15(20-14)19-12(8-18-11)13-5-3-10(9-22)24-13/h2-6,8,22H,1,7,9H2,(H2,17,19,20,21,23).
What are the key properties of 1-[3-[5-(hydroxymethyl)thiophen-2-yl]pyrido[2,3-b]pyrazin-6-yl]-3-prop-2-enylthiourea?
1-[3-[5-(hydroxymethyl)thiophen-2-yl]pyrido[2,3-b]pyrazin-6-yl]-3-prop-2-enylthiourea has a molecular weight of 357.46 g/mol, XLogP of 2.72, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-(hydroxymethyl)thiophen-2-yl]pyrido[2,3-b]pyrazin-6-yl]-3-prop-2-enylthiourea is sourced from PubChem (CID 88994375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).