[4-[[4-[2-(5-carbamimidoyl-1-benzofuran-2-yl)ethenyl]-1-ethylpyrrolidin-3-yl]methylamino]-6-methylpyrimidin-2-yl]thiourea

C24H30N8OS — CID 123457838

IUPAC[4-[[4-[2-(5-carbamimidoyl-1-benzofuran-2-yl)ethenyl]-1-ethylpyrrolidin-3-yl]methylamino]-6-methylpyrimidin-2-yl]thiourea
SMILES[H]/N=C(\N)c1ccc2oc(C=CC3CN(CC)CC3CNc3cc(C)nc(NC(N)=S)n3)cc2c1
InChIInChI=1S/C24H30N8OS/c1-3-32-12-16(4-6-19-10-17-9-15(22(25)26)5-7-20(17)33-19)18(13-32)11-28-21-8-14(2)29-24(30-21)31-23(27)34/h4-10,16,18H,3,11-13H2,1-2H3,(H3,25,26)(H4,27,28,29,30,31,34)
InChIKeyBZAHFUSFTOFZKW-UHFFFAOYSA-N
MW478.63 g/mol
LogP3.16
Rot. Bonds8

About [4-[[4-[2-(5-carbamimidoyl-1-benzofuran-2-yl)ethenyl]-1-ethylpyrrolidin-3-yl]methylamino]-6-methylpyrimidin-2-yl]thiourea

[4-[[4-[2-(5-carbamimidoyl-1-benzofuran-2-yl)ethenyl]-1-ethylpyrrolidin-3-yl]methylamino]-6-methylpyrimidin-2-yl]thiourea (PubChem CID 123457838) has the molecular formula C24H30N8OS and a molecular weight of 478.63 g/mol. Its IUPAC name is [4-[[4-[2-(5-carbamimidoyl-1-benzofuran-2-yl)ethenyl]-1-ethylpyrrolidin-3-yl]methylamino]-6-methylpyrimidin-2-yl]thiourea.

Molecular Properties

Compound Name[4-[[4-[2-(5-carbamimidoyl-1-benzofuran-2-yl)ethenyl]-1-ethylpyrrolidin-3-yl]methylamino]-6-methylpyrimidin-2-yl]thiourea
PubChem CID123457838
Molecular FormulaC24H30N8OS
Molecular Weight478.63 g/mol
Exact Mass478.23
IUPAC Name[4-[[4-[2-(5-carbamimidoyl-1-benzofuran-2-yl)ethenyl]-1-ethylpyrrolidin-3-yl]methylamino]-6-methylpyrimidin-2-yl]thiourea
SMILES[H]/N=C(\N)c1ccc2oc(C=CC3CN(CC)CC3CNc3cc(C)nc(NC(N)=S)n3)cc2c1
InChIInChI=1S/C24H30N8OS/c1-3-32-12-16(4-6-19-10-17-9-15(22(25)26)5-7-20(17)33-19)18(13-32)11-28-21-8-14(2)29-24(30-21)31-23(27)34/h4-10,16,18H,3,11-13H2,1-2H3,(H3,25,26)(H4,27,28,29,30,31,34)
InChIKeyBZAHFUSFTOFZKW-UHFFFAOYSA-N
XLogP3.16
TPSA142.11 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.63
LogP ≤ 53.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-[2-(5-carbamimidoyl-1-benzofuran-2-yl)ethenyl]-1-ethylpyrrolidin-3-yl]methylamino]-6-methylpyrimidin-2-yl]thiourea?
The IUPAC name of [4-[[4-[2-(5-carbamimidoyl-1-benzofuran-2-yl)ethenyl]-1-ethylpyrrolidin-3-yl]methylamino]-6-methylpyrimidin-2-yl]thiourea (CID 123457838) is [4-[[4-[2-(5-carbamimidoyl-1-benzofuran-2-yl)ethenyl]-1-ethylpyrrolidin-3-yl]methylamino]-6-methylpyrimidin-2-yl]thiourea.
What is the SMILES notation for [4-[[4-[2-(5-carbamimidoyl-1-benzofuran-2-yl)ethenyl]-1-ethylpyrrolidin-3-yl]methylamino]-6-methylpyrimidin-2-yl]thiourea?
The canonical SMILES for [4-[[4-[2-(5-carbamimidoyl-1-benzofuran-2-yl)ethenyl]-1-ethylpyrrolidin-3-yl]methylamino]-6-methylpyrimidin-2-yl]thiourea is [H]/N=C(\N)c1ccc2oc(C=CC3CN(CC)CC3CNc3cc(C)nc(NC(N)=S)n3)cc2c1.
What is the InChIKey of [4-[[4-[2-(5-carbamimidoyl-1-benzofuran-2-yl)ethenyl]-1-ethylpyrrolidin-3-yl]methylamino]-6-methylpyrimidin-2-yl]thiourea?
The InChIKey is BZAHFUSFTOFZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N8OS/c1-3-32-12-16(4-6-19-10-17-9-15(22(25)26)5-7-20(17)33-19)18(13-32)11-28-21-8-14(2)29-24(30-21)31-23(27)34/h4-10,16,18H,3,11-13H2,1-2H3,(H3,25,26)(H4,27,28,29,30,31,34).
What are the key properties of [4-[[4-[2-(5-carbamimidoyl-1-benzofuran-2-yl)ethenyl]-1-ethylpyrrolidin-3-yl]methylamino]-6-methylpyrimidin-2-yl]thiourea?
[4-[[4-[2-(5-carbamimidoyl-1-benzofuran-2-yl)ethenyl]-1-ethylpyrrolidin-3-yl]methylamino]-6-methylpyrimidin-2-yl]thiourea has a molecular weight of 478.63 g/mol, XLogP of 3.16, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[2-(5-carbamimidoyl-1-benzofuran-2-yl)ethenyl]-1-ethylpyrrolidin-3-yl]methylamino]-6-methylpyrimidin-2-yl]thiourea is sourced from PubChem (CID 123457838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).