1-[N'-[8-(12-amino-10-oxo-2-oxa-9,11,13-triazabicyclo[13.4.0]nonadeca-1(19),12,15,17-tetraen-9-yl)octyl]carbamimidoyl]-3-methylthiourea

C26H44N8O2S — CID 156758585

IUPAC1-[N'-[8-(12-amino-10-oxo-2-oxa-9,11,13-triazabicyclo[13.4.0]nonadeca-1(19),12,15,17-tetraen-9-yl)octyl]carbamimidoyl]-3-methylthiourea
SMILESCNC(=S)N/C(N)=N/CCCCCCCCN1CCCCCCOc2ccccc2C/N=C(/N)NC1=O
InChIInChI=1S/C26H44N8O2S/c1-29-25(37)32-23(27)30-16-10-4-2-3-5-11-17-34-18-12-6-7-13-19-36-22-15-9-8-14-21(22)20-31-24(28)33-26(34)35/h8-9,14-15H,2-7,10-13,16-20H2,1H3,(H3,28,31,33,35)(H4,27,29,30,32,37)
InChIKeyOGDRSCXNYWZCPM-UHFFFAOYSA-N
MW532.76 g/mol
LogP3.21
Rot. Bonds9

About 1-[N'-[8-(12-amino-10-oxo-2-oxa-9,11,13-triazabicyclo[13.4.0]nonadeca-1(19),12,15,17-tetraen-9-yl)octyl]carbamimidoyl]-3-methylthiourea

1-[N'-[8-(12-amino-10-oxo-2-oxa-9,11,13-triazabicyclo[13.4.0]nonadeca-1(19),12,15,17-tetraen-9-yl)octyl]carbamimidoyl]-3-methylthiourea (PubChem CID 156758585) has the molecular formula C26H44N8O2S and a molecular weight of 532.76 g/mol. Its IUPAC name is 1-[N'-[8-(12-amino-10-oxo-2-oxa-9,11,13-triazabicyclo[13.4.0]nonadeca-1(19),12,15,17-tetraen-9-yl)octyl]carbamimidoyl]-3-methylthiourea.

Molecular Properties

Compound Name1-[N'-[8-(12-amino-10-oxo-2-oxa-9,11,13-triazabicyclo[13.4.0]nonadeca-1(19),12,15,17-tetraen-9-yl)octyl]carbamimidoyl]-3-methylthiourea
PubChem CID156758585
Molecular FormulaC26H44N8O2S
Molecular Weight532.76 g/mol
Exact Mass532.33
IUPAC Name1-[N'-[8-(12-amino-10-oxo-2-oxa-9,11,13-triazabicyclo[13.4.0]nonadeca-1(19),12,15,17-tetraen-9-yl)octyl]carbamimidoyl]-3-methylthiourea
SMILESCNC(=S)N/C(N)=N/CCCCCCCCN1CCCCCCOc2ccccc2C/N=C(/N)NC1=O
InChIInChI=1S/C26H44N8O2S/c1-29-25(37)32-23(27)30-16-10-4-2-3-5-11-17-34-18-12-6-7-13-19-36-22-15-9-8-14-21(22)20-31-24(28)33-26(34)35/h8-9,14-15H,2-7,10-13,16-20H2,1H3,(H3,28,31,33,35)(H4,27,29,30,32,37)
InChIKeyOGDRSCXNYWZCPM-UHFFFAOYSA-N
XLogP3.21
TPSA142.39 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.76
LogP ≤ 53.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 1-[N'-[8-(12-amino-10-oxo-2-oxa-9,11,13-triazabicyclo[13.4.0]nonadeca-1(19),12,15,17-tetraen-9-yl)octyl]carbamimidoyl]-3-methylthiourea?
The IUPAC name of 1-[N'-[8-(12-amino-10-oxo-2-oxa-9,11,13-triazabicyclo[13.4.0]nonadeca-1(19),12,15,17-tetraen-9-yl)octyl]carbamimidoyl]-3-methylthiourea (CID 156758585) is 1-[N'-[8-(12-amino-10-oxo-2-oxa-9,11,13-triazabicyclo[13.4.0]nonadeca-1(19),12,15,17-tetraen-9-yl)octyl]carbamimidoyl]-3-methylthiourea.
What is the SMILES notation for 1-[N'-[8-(12-amino-10-oxo-2-oxa-9,11,13-triazabicyclo[13.4.0]nonadeca-1(19),12,15,17-tetraen-9-yl)octyl]carbamimidoyl]-3-methylthiourea?
The canonical SMILES for 1-[N'-[8-(12-amino-10-oxo-2-oxa-9,11,13-triazabicyclo[13.4.0]nonadeca-1(19),12,15,17-tetraen-9-yl)octyl]carbamimidoyl]-3-methylthiourea is CNC(=S)N/C(N)=N/CCCCCCCCN1CCCCCCOc2ccccc2C/N=C(/N)NC1=O.
What is the InChIKey of 1-[N'-[8-(12-amino-10-oxo-2-oxa-9,11,13-triazabicyclo[13.4.0]nonadeca-1(19),12,15,17-tetraen-9-yl)octyl]carbamimidoyl]-3-methylthiourea?
The InChIKey is OGDRSCXNYWZCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44N8O2S/c1-29-25(37)32-23(27)30-16-10-4-2-3-5-11-17-34-18-12-6-7-13-19-36-22-15-9-8-14-21(22)20-31-24(28)33-26(34)35/h8-9,14-15H,2-7,10-13,16-20H2,1H3,(H3,28,31,33,35)(H4,27,29,30,32,37).
What are the key properties of 1-[N'-[8-(12-amino-10-oxo-2-oxa-9,11,13-triazabicyclo[13.4.0]nonadeca-1(19),12,15,17-tetraen-9-yl)octyl]carbamimidoyl]-3-methylthiourea?
1-[N'-[8-(12-amino-10-oxo-2-oxa-9,11,13-triazabicyclo[13.4.0]nonadeca-1(19),12,15,17-tetraen-9-yl)octyl]carbamimidoyl]-3-methylthiourea has a molecular weight of 532.76 g/mol, XLogP of 3.21, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[N'-[8-(12-amino-10-oxo-2-oxa-9,11,13-triazabicyclo[13.4.0]nonadeca-1(19),12,15,17-tetraen-9-yl)octyl]carbamimidoyl]-3-methylthiourea is sourced from PubChem (CID 156758585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).