1-[3-[6-methoxy-7-(methoxymethyl)-2,7-dihydro-1H-azepin-4-yl]pyrido[2,3-b]pyrazin-6-yl]-3-prop-2-enylthiourea

C20H24N6O2S — CID 163863047

IUPAC1-[3-[6-methoxy-7-(methoxymethyl)-2,7-dihydro-1H-azepin-4-yl]pyrido[2,3-b]pyrazin-6-yl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1ccc2ncc(C3=CCNC(COC)C(OC)=C3)nc2n1
InChIInChI=1S/C20H24N6O2S/c1-4-8-22-20(29)26-18-6-5-14-19(25-18)24-15(11-23-14)13-7-9-21-16(12-27-2)17(10-13)28-3/h4-7,10-11,16,21H,1,8-9,12H2,2-3H3,(H2,22,24,25,26,29)
InChIKeyPEFPJRCTUWCUFI-UHFFFAOYSA-N
MW412.52 g/mol
LogP2.03
Rot. Bonds7

About 1-[3-[6-methoxy-7-(methoxymethyl)-2,7-dihydro-1H-azepin-4-yl]pyrido[2,3-b]pyrazin-6-yl]-3-prop-2-enylthiourea

1-[3-[6-methoxy-7-(methoxymethyl)-2,7-dihydro-1H-azepin-4-yl]pyrido[2,3-b]pyrazin-6-yl]-3-prop-2-enylthiourea (PubChem CID 163863047) has the molecular formula C20H24N6O2S and a molecular weight of 412.52 g/mol. Its IUPAC name is 1-[3-[6-methoxy-7-(methoxymethyl)-2,7-dihydro-1H-azepin-4-yl]pyrido[2,3-b]pyrazin-6-yl]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[3-[6-methoxy-7-(methoxymethyl)-2,7-dihydro-1H-azepin-4-yl]pyrido[2,3-b]pyrazin-6-yl]-3-prop-2-enylthiourea
PubChem CID163863047
Molecular FormulaC20H24N6O2S
Molecular Weight412.52 g/mol
Exact Mass412.17
IUPAC Name1-[3-[6-methoxy-7-(methoxymethyl)-2,7-dihydro-1H-azepin-4-yl]pyrido[2,3-b]pyrazin-6-yl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1ccc2ncc(C3=CCNC(COC)C(OC)=C3)nc2n1
InChIInChI=1S/C20H24N6O2S/c1-4-8-22-20(29)26-18-6-5-14-19(25-18)24-15(11-23-14)13-7-9-21-16(12-27-2)17(10-13)28-3/h4-7,10-11,16,21H,1,8-9,12H2,2-3H3,(H2,22,24,25,26,29)
InChIKeyPEFPJRCTUWCUFI-UHFFFAOYSA-N
XLogP2.03
TPSA93.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[6-methoxy-7-(methoxymethyl)-2,7-dihydro-1H-azepin-4-yl]pyrido[2,3-b]pyrazin-6-yl]-3-prop-2-enylthiourea?
The IUPAC name of 1-[3-[6-methoxy-7-(methoxymethyl)-2,7-dihydro-1H-azepin-4-yl]pyrido[2,3-b]pyrazin-6-yl]-3-prop-2-enylthiourea (CID 163863047) is 1-[3-[6-methoxy-7-(methoxymethyl)-2,7-dihydro-1H-azepin-4-yl]pyrido[2,3-b]pyrazin-6-yl]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[3-[6-methoxy-7-(methoxymethyl)-2,7-dihydro-1H-azepin-4-yl]pyrido[2,3-b]pyrazin-6-yl]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[3-[6-methoxy-7-(methoxymethyl)-2,7-dihydro-1H-azepin-4-yl]pyrido[2,3-b]pyrazin-6-yl]-3-prop-2-enylthiourea is C=CCNC(=S)Nc1ccc2ncc(C3=CCNC(COC)C(OC)=C3)nc2n1.
What is the InChIKey of 1-[3-[6-methoxy-7-(methoxymethyl)-2,7-dihydro-1H-azepin-4-yl]pyrido[2,3-b]pyrazin-6-yl]-3-prop-2-enylthiourea?
The InChIKey is PEFPJRCTUWCUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O2S/c1-4-8-22-20(29)26-18-6-5-14-19(25-18)24-15(11-23-14)13-7-9-21-16(12-27-2)17(10-13)28-3/h4-7,10-11,16,21H,1,8-9,12H2,2-3H3,(H2,22,24,25,26,29).
What are the key properties of 1-[3-[6-methoxy-7-(methoxymethyl)-2,7-dihydro-1H-azepin-4-yl]pyrido[2,3-b]pyrazin-6-yl]-3-prop-2-enylthiourea?
1-[3-[6-methoxy-7-(methoxymethyl)-2,7-dihydro-1H-azepin-4-yl]pyrido[2,3-b]pyrazin-6-yl]-3-prop-2-enylthiourea has a molecular weight of 412.52 g/mol, XLogP of 2.03, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[6-methoxy-7-(methoxymethyl)-2,7-dihydro-1H-azepin-4-yl]pyrido[2,3-b]pyrazin-6-yl]-3-prop-2-enylthiourea is sourced from PubChem (CID 163863047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).