1-pentyl-1-sulfanyl-3-[3-(1,3-thiazol-5-yl)pyrido[2,3-b]pyrazin-6-yl]urea

C16H18N6OS2 — CID 123189450

IUPAC1-pentyl-1-sulfanyl-3-[3-(1,3-thiazol-5-yl)pyrido[2,3-b]pyrazin-6-yl]urea
SMILESCCCCCN(S)C(=O)Nc1ccc2ncc(-c3cncs3)nc2n1
InChIInChI=1S/C16H18N6OS2/c1-2-3-4-7-22(24)16(23)21-14-6-5-11-15(20-14)19-12(8-18-11)13-9-17-10-25-13/h5-6,8-10,24H,2-4,7H2,1H3,(H,19,20,21,23)
InChIKeyBMEBXTRSTZMGJH-UHFFFAOYSA-N
MW374.50 g/mol
LogP4.02
Rot. Bonds6

About 1-pentyl-1-sulfanyl-3-[3-(1,3-thiazol-5-yl)pyrido[2,3-b]pyrazin-6-yl]urea

1-pentyl-1-sulfanyl-3-[3-(1,3-thiazol-5-yl)pyrido[2,3-b]pyrazin-6-yl]urea (PubChem CID 123189450) has the molecular formula C16H18N6OS2 and a molecular weight of 374.50 g/mol. Its IUPAC name is 1-pentyl-1-sulfanyl-3-[3-(1,3-thiazol-5-yl)pyrido[2,3-b]pyrazin-6-yl]urea.

Molecular Properties

Compound Name1-pentyl-1-sulfanyl-3-[3-(1,3-thiazol-5-yl)pyrido[2,3-b]pyrazin-6-yl]urea
PubChem CID123189450
Molecular FormulaC16H18N6OS2
Molecular Weight374.50 g/mol
Exact Mass374.10
IUPAC Name1-pentyl-1-sulfanyl-3-[3-(1,3-thiazol-5-yl)pyrido[2,3-b]pyrazin-6-yl]urea
SMILESCCCCCN(S)C(=O)Nc1ccc2ncc(-c3cncs3)nc2n1
InChIInChI=1S/C16H18N6OS2/c1-2-3-4-7-22(24)16(23)21-14-6-5-11-15(20-14)19-12(8-18-11)13-9-17-10-25-13/h5-6,8-10,24H,2-4,7H2,1H3,(H,19,20,21,23)
InChIKeyBMEBXTRSTZMGJH-UHFFFAOYSA-N
XLogP4.02
TPSA83.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.50
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-pentyl-1-sulfanyl-3-[3-(1,3-thiazol-5-yl)pyrido[2,3-b]pyrazin-6-yl]urea?
The IUPAC name of 1-pentyl-1-sulfanyl-3-[3-(1,3-thiazol-5-yl)pyrido[2,3-b]pyrazin-6-yl]urea (CID 123189450) is 1-pentyl-1-sulfanyl-3-[3-(1,3-thiazol-5-yl)pyrido[2,3-b]pyrazin-6-yl]urea.
What is the SMILES notation for 1-pentyl-1-sulfanyl-3-[3-(1,3-thiazol-5-yl)pyrido[2,3-b]pyrazin-6-yl]urea?
The canonical SMILES for 1-pentyl-1-sulfanyl-3-[3-(1,3-thiazol-5-yl)pyrido[2,3-b]pyrazin-6-yl]urea is CCCCCN(S)C(=O)Nc1ccc2ncc(-c3cncs3)nc2n1.
What is the InChIKey of 1-pentyl-1-sulfanyl-3-[3-(1,3-thiazol-5-yl)pyrido[2,3-b]pyrazin-6-yl]urea?
The InChIKey is BMEBXTRSTZMGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6OS2/c1-2-3-4-7-22(24)16(23)21-14-6-5-11-15(20-14)19-12(8-18-11)13-9-17-10-25-13/h5-6,8-10,24H,2-4,7H2,1H3,(H,19,20,21,23).
What are the key properties of 1-pentyl-1-sulfanyl-3-[3-(1,3-thiazol-5-yl)pyrido[2,3-b]pyrazin-6-yl]urea?
1-pentyl-1-sulfanyl-3-[3-(1,3-thiazol-5-yl)pyrido[2,3-b]pyrazin-6-yl]urea has a molecular weight of 374.50 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentyl-1-sulfanyl-3-[3-(1,3-thiazol-5-yl)pyrido[2,3-b]pyrazin-6-yl]urea is sourced from PubChem (CID 123189450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).