1-[3-(2-amino-6-chloro-4-nitroanilino)pyrido[2,3-b]pyrazin-6-yl]-3-ethylthiourea

C16H15ClN8O2S — CID 89223985

IUPAC1-[3-(2-amino-6-chloro-4-nitroanilino)pyrido[2,3-b]pyrazin-6-yl]-3-ethylthiourea
SMILESCCNC(=S)Nc1ccc2ncc(Nc3c(N)cc([N+](=O)[O-])cc3Cl)nc2n1
InChIInChI=1S/C16H15ClN8O2S/c1-2-19-16(28)24-12-4-3-11-15(22-12)23-13(7-20-11)21-14-9(17)5-8(25(26)27)6-10(14)18/h3-7H,2,18H2,1H3,(H3,19,21,22,23,24,28)
InChIKeyYUTHBNMDBYPURI-UHFFFAOYSA-N
MW418.87 g/mol
LogP3.22
Rot. Bonds5

About 1-[3-(2-amino-6-chloro-4-nitroanilino)pyrido[2,3-b]pyrazin-6-yl]-3-ethylthiourea

1-[3-(2-amino-6-chloro-4-nitroanilino)pyrido[2,3-b]pyrazin-6-yl]-3-ethylthiourea (PubChem CID 89223985) has the molecular formula C16H15ClN8O2S and a molecular weight of 418.87 g/mol. Its IUPAC name is 1-[3-(2-amino-6-chloro-4-nitroanilino)pyrido[2,3-b]pyrazin-6-yl]-3-ethylthiourea.

Molecular Properties

Compound Name1-[3-(2-amino-6-chloro-4-nitroanilino)pyrido[2,3-b]pyrazin-6-yl]-3-ethylthiourea
PubChem CID89223985
Molecular FormulaC16H15ClN8O2S
Molecular Weight418.87 g/mol
Exact Mass418.07
IUPAC Name1-[3-(2-amino-6-chloro-4-nitroanilino)pyrido[2,3-b]pyrazin-6-yl]-3-ethylthiourea
SMILESCCNC(=S)Nc1ccc2ncc(Nc3c(N)cc([N+](=O)[O-])cc3Cl)nc2n1
InChIInChI=1S/C16H15ClN8O2S/c1-2-19-16(28)24-12-4-3-11-15(22-12)23-13(7-20-11)21-14-9(17)5-8(25(26)27)6-10(14)18/h3-7H,2,18H2,1H3,(H3,19,21,22,23,24,28)
InChIKeyYUTHBNMDBYPURI-UHFFFAOYSA-N
XLogP3.22
TPSA143.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.87
LogP ≤ 53.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-(2-amino-6-chloro-4-nitroanilino)pyrido[2,3-b]pyrazin-6-yl]-3-ethylthiourea?
The IUPAC name of 1-[3-(2-amino-6-chloro-4-nitroanilino)pyrido[2,3-b]pyrazin-6-yl]-3-ethylthiourea (CID 89223985) is 1-[3-(2-amino-6-chloro-4-nitroanilino)pyrido[2,3-b]pyrazin-6-yl]-3-ethylthiourea.
What is the SMILES notation for 1-[3-(2-amino-6-chloro-4-nitroanilino)pyrido[2,3-b]pyrazin-6-yl]-3-ethylthiourea?
The canonical SMILES for 1-[3-(2-amino-6-chloro-4-nitroanilino)pyrido[2,3-b]pyrazin-6-yl]-3-ethylthiourea is CCNC(=S)Nc1ccc2ncc(Nc3c(N)cc([N+](=O)[O-])cc3Cl)nc2n1.
What is the InChIKey of 1-[3-(2-amino-6-chloro-4-nitroanilino)pyrido[2,3-b]pyrazin-6-yl]-3-ethylthiourea?
The InChIKey is YUTHBNMDBYPURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN8O2S/c1-2-19-16(28)24-12-4-3-11-15(22-12)23-13(7-20-11)21-14-9(17)5-8(25(26)27)6-10(14)18/h3-7H,2,18H2,1H3,(H3,19,21,22,23,24,28).
What are the key properties of 1-[3-(2-amino-6-chloro-4-nitroanilino)pyrido[2,3-b]pyrazin-6-yl]-3-ethylthiourea?
1-[3-(2-amino-6-chloro-4-nitroanilino)pyrido[2,3-b]pyrazin-6-yl]-3-ethylthiourea has a molecular weight of 418.87 g/mol, XLogP of 3.22, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-amino-6-chloro-4-nitroanilino)pyrido[2,3-b]pyrazin-6-yl]-3-ethylthiourea is sourced from PubChem (CID 89223985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).