1-[3-[1-amino-3-[(4-methoxyphenyl)methylimino]prop-1-en-2-yl]pyrido[2,3-b]pyrazin-6-yl]-3-ethylthiourea

C21H23N7OS — CID 153030092

IUPAC1-[3-[1-amino-3-[(4-methoxyphenyl)methylimino]prop-1-en-2-yl]pyrido[2,3-b]pyrazin-6-yl]-3-ethylthiourea
SMILESCCNC(=S)Nc1ccc2ncc(C(=CN)/C=N/Cc3ccc(OC)cc3)nc2n1
InChIInChI=1S/C21H23N7OS/c1-3-24-21(30)28-19-9-8-17-20(27-19)26-18(13-25-17)15(10-22)12-23-11-14-4-6-16(29-2)7-5-14/h4-10,12-13H,3,11,22H2,1-2H3,(H2,24,26,27,28,30)/b15-10?,23-12+
InChIKeyHWNBXYBGDJIMPW-FXPPBVCNSA-N
MW421.53 g/mol
LogP2.91
Rot. Bonds7

About 1-[3-[1-amino-3-[(4-methoxyphenyl)methylimino]prop-1-en-2-yl]pyrido[2,3-b]pyrazin-6-yl]-3-ethylthiourea

1-[3-[1-amino-3-[(4-methoxyphenyl)methylimino]prop-1-en-2-yl]pyrido[2,3-b]pyrazin-6-yl]-3-ethylthiourea (PubChem CID 153030092) has the molecular formula C21H23N7OS and a molecular weight of 421.53 g/mol. Its IUPAC name is 1-[3-[1-amino-3-[(4-methoxyphenyl)methylimino]prop-1-en-2-yl]pyrido[2,3-b]pyrazin-6-yl]-3-ethylthiourea.

Molecular Properties

Compound Name1-[3-[1-amino-3-[(4-methoxyphenyl)methylimino]prop-1-en-2-yl]pyrido[2,3-b]pyrazin-6-yl]-3-ethylthiourea
PubChem CID153030092
Molecular FormulaC21H23N7OS
Molecular Weight421.53 g/mol
Exact Mass421.17
IUPAC Name1-[3-[1-amino-3-[(4-methoxyphenyl)methylimino]prop-1-en-2-yl]pyrido[2,3-b]pyrazin-6-yl]-3-ethylthiourea
SMILESCCNC(=S)Nc1ccc2ncc(C(=CN)/C=N/Cc3ccc(OC)cc3)nc2n1
InChIInChI=1S/C21H23N7OS/c1-3-24-21(30)28-19-9-8-17-20(27-19)26-18(13-25-17)15(10-22)12-23-11-14-4-6-16(29-2)7-5-14/h4-10,12-13H,3,11,22H2,1-2H3,(H2,24,26,27,28,30)/b15-10?,23-12+
InChIKeyHWNBXYBGDJIMPW-FXPPBVCNSA-N
XLogP2.91
TPSA110.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(4-methoxyphenyl)methyl]quinazolin-4-amine
CID 5328015
4-N-(3-bromophenyl)-6-N-[(4-methoxyphenyl)methyl]pyrido[3,4-d]pyrimidine-4,6-diamine
CID 5328263
N-(4-methoxyphenyl)-2-pyridin-4-ylquinazolin-4-amine
CID 877998
4-N-(3-methoxyphenyl)pyrido[4,3-d]pyrimidine-4,7-diamine
CID 5328061
4-N-(4-methoxyphenyl)pyrido[4,3-d]pyrimidine-4,7-diamine
CID 5328062
N2-(2-Methoxyphenethyl)-N4-methyl-N6-(quinolin-6-yl)-1,3,5-triazine-2,4,6-triamine
CID 24767924
3-(3-benzyl-3H-imidazo[4,5-b]pyridin-2-yl)-N-[(4-methoxyphenyl)methyl]propanamide
CID 16009052
4-N-(2-methoxyphenyl)pyrido[4,3-d]pyrimidine-4,7-diamine
CID 5328060
4-N-[(3-methoxyphenyl)methyl]pyrido[4,3-d]pyrimidine-4,7-diamine
CID 5328088
6-[(5-Methoxy-2-methyl-anilino)methyl]-5-methyl-pyrido[2,3-d]pyrimidine-2,4-diamine
CID 457336
6-[(2-Methoxy-5-methylphenylamino)methyl]-2,4-diamino-5-methylpyrido[2,3-d]pyrimidine
CID 457343
6-[(3-Fluoro-4-methoxy-anilino)methyl]-5-methyl-pyrido[2,3-d]pyrimidine-2,4-diamine
CID 472849

Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-amino-3-[(4-methoxyphenyl)methylimino]prop-1-en-2-yl]pyrido[2,3-b]pyrazin-6-yl]-3-ethylthiourea?
The IUPAC name of 1-[3-[1-amino-3-[(4-methoxyphenyl)methylimino]prop-1-en-2-yl]pyrido[2,3-b]pyrazin-6-yl]-3-ethylthiourea (CID 153030092) is 1-[3-[1-amino-3-[(4-methoxyphenyl)methylimino]prop-1-en-2-yl]pyrido[2,3-b]pyrazin-6-yl]-3-ethylthiourea.
What is the SMILES notation for 1-[3-[1-amino-3-[(4-methoxyphenyl)methylimino]prop-1-en-2-yl]pyrido[2,3-b]pyrazin-6-yl]-3-ethylthiourea?
The canonical SMILES for 1-[3-[1-amino-3-[(4-methoxyphenyl)methylimino]prop-1-en-2-yl]pyrido[2,3-b]pyrazin-6-yl]-3-ethylthiourea is CCNC(=S)Nc1ccc2ncc(C(=CN)/C=N/Cc3ccc(OC)cc3)nc2n1.
What is the InChIKey of 1-[3-[1-amino-3-[(4-methoxyphenyl)methylimino]prop-1-en-2-yl]pyrido[2,3-b]pyrazin-6-yl]-3-ethylthiourea?
The InChIKey is HWNBXYBGDJIMPW-FXPPBVCNSA-N. The full InChI is InChI=1S/C21H23N7OS/c1-3-24-21(30)28-19-9-8-17-20(27-19)26-18(13-25-17)15(10-22)12-23-11-14-4-6-16(29-2)7-5-14/h4-10,12-13H,3,11,22H2,1-2H3,(H2,24,26,27,28,30)/b15-10?,23-12+.
What are the key properties of 1-[3-[1-amino-3-[(4-methoxyphenyl)methylimino]prop-1-en-2-yl]pyrido[2,3-b]pyrazin-6-yl]-3-ethylthiourea?
1-[3-[1-amino-3-[(4-methoxyphenyl)methylimino]prop-1-en-2-yl]pyrido[2,3-b]pyrazin-6-yl]-3-ethylthiourea has a molecular weight of 421.53 g/mol, XLogP of 2.91, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-amino-3-[(4-methoxyphenyl)methylimino]prop-1-en-2-yl]pyrido[2,3-b]pyrazin-6-yl]-3-ethylthiourea is sourced from PubChem (CID 153030092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).