1-[3-(4-nitrophenyl)pyrido[2,3-b]pyrazin-7-yl]-3-prop-2-enylthiourea

C17H14N6O2S — CID 11222330

IUPAC1-[3-(4-nitrophenyl)pyrido[2,3-b]pyrazin-7-yl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1cnc2nc(-c3ccc([N+](=O)[O-])cc3)cnc2c1
InChIInChI=1S/C17H14N6O2S/c1-2-7-18-17(26)21-12-8-14-16(20-9-12)22-15(10-19-14)11-3-5-13(6-4-11)23(24)25/h2-6,8-10H,1,7H2,(H2,18,21,26)
InChIKeyXLZHCLPNGFZKEI-UHFFFAOYSA-N
MW366.41 g/mol
LogP3.07
Rot. Bonds5

About 1-[3-(4-nitrophenyl)pyrido[2,3-b]pyrazin-7-yl]-3-prop-2-enylthiourea

1-[3-(4-nitrophenyl)pyrido[2,3-b]pyrazin-7-yl]-3-prop-2-enylthiourea (PubChem CID 11222330) has the molecular formula C17H14N6O2S and a molecular weight of 366.41 g/mol. Its IUPAC name is 1-[3-(4-nitrophenyl)pyrido[2,3-b]pyrazin-7-yl]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[3-(4-nitrophenyl)pyrido[2,3-b]pyrazin-7-yl]-3-prop-2-enylthiourea
PubChem CID11222330
Molecular FormulaC17H14N6O2S
Molecular Weight366.41 g/mol
Exact Mass366.09
IUPAC Name1-[3-(4-nitrophenyl)pyrido[2,3-b]pyrazin-7-yl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1cnc2nc(-c3ccc([N+](=O)[O-])cc3)cnc2c1
InChIInChI=1S/C17H14N6O2S/c1-2-7-18-17(26)21-12-8-14-16(20-9-12)22-15(10-19-14)11-3-5-13(6-4-11)23(24)25/h2-6,8-10H,1,7H2,(H2,18,21,26)
InChIKeyXLZHCLPNGFZKEI-UHFFFAOYSA-N
XLogP3.07
TPSA105.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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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Related Compounds

1-(4-nitroanilino)-3-prop-2-enylthiourea
CID 3837380
1-[3-(3-hydroxyphenyl)pyrido[2,3-b]pyrazin-6-yl]-3-prop-2-enylthiourea
CID 11233010
1-[(Z)-1-(4-nitrophenyl)ethylideneamino]-3-prop-2-enylthiourea
CID 6046669
1-[(4-nitrophenyl)methyl]-3-phenylthiourea
CID 135077106
1-[3-(6-chloro-2-pyridinyl)pyrido[2,3-b]pyrazin-6-yl]-3-prop-2-enylthiourea
CID 88994067
1-prop-2-enyl-3-pyrido[2,3-b]pyrazin-6-ylthiourea
CID 86011890
1-[3-[5-(hydroxymethyl)thiophen-2-yl]pyrido[2,3-b]pyrazin-6-yl]-3-prop-2-enylthiourea
CID 88994375
4-oxo-4-[4-(prop-2-enylcarbamothioylamino)anilino]butanoate
CID 2143475
1-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-prop-2-enylthiourea
CID 135667289
4-(4-nitroanilino)-N-prop-2-enylbutanamide
CID 29205202
2-methyl-1-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110981678
1-[3-[1-[(3,4-dimethoxyphenyl)methyl]pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-3-prop-2-enylthiourea
CID 88994009

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-nitrophenyl)pyrido[2,3-b]pyrazin-7-yl]-3-prop-2-enylthiourea?
The IUPAC name of 1-[3-(4-nitrophenyl)pyrido[2,3-b]pyrazin-7-yl]-3-prop-2-enylthiourea (CID 11222330) is 1-[3-(4-nitrophenyl)pyrido[2,3-b]pyrazin-7-yl]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[3-(4-nitrophenyl)pyrido[2,3-b]pyrazin-7-yl]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[3-(4-nitrophenyl)pyrido[2,3-b]pyrazin-7-yl]-3-prop-2-enylthiourea is C=CCNC(=S)Nc1cnc2nc(-c3ccc([N+](=O)[O-])cc3)cnc2c1.
What is the InChIKey of 1-[3-(4-nitrophenyl)pyrido[2,3-b]pyrazin-7-yl]-3-prop-2-enylthiourea?
The InChIKey is XLZHCLPNGFZKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N6O2S/c1-2-7-18-17(26)21-12-8-14-16(20-9-12)22-15(10-19-14)11-3-5-13(6-4-11)23(24)25/h2-6,8-10H,1,7H2,(H2,18,21,26).
What are the key properties of 1-[3-(4-nitrophenyl)pyrido[2,3-b]pyrazin-7-yl]-3-prop-2-enylthiourea?
1-[3-(4-nitrophenyl)pyrido[2,3-b]pyrazin-7-yl]-3-prop-2-enylthiourea has a molecular weight of 366.41 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-nitrophenyl)pyrido[2,3-b]pyrazin-7-yl]-3-prop-2-enylthiourea is sourced from PubChem (CID 11222330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).