N-[8-[(4-isothiocyanatophenyl)carbamothioylamino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanamide

C32H56N10O5S2 — CID 71611142

IUPACN-[8-[(4-isothiocyanatophenyl)carbamothioylamino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanamide
SMILESCOCCOCCOCCOCCC(=O)NC12CNCCNCC(NC(=S)Nc3ccc(N=C=S)cc3)(CNCCNC1)CNCCNC2
InChIInChI=1S/C32H56N10O5S2/c1-44-14-15-46-18-19-47-17-16-45-13-6-29(43)41-31-20-33-7-10-36-23-32(24-37-11-8-34-21-31,25-38-12-9-35-22-31)42-30(49)40-28-4-2-27(3-5-28)39-26-48/h2-5,33-38H,6-25H2,1H3,(H,41,43)(H2,40,42,49)
InChIKeyWRWPIEAMBSMOHA-UHFFFAOYSA-N
MW725.00 g/mol
LogP-1.05
Rot. Bonds16

About N-[8-[(4-isothiocyanatophenyl)carbamothioylamino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanamide

N-[8-[(4-isothiocyanatophenyl)carbamothioylamino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanamide (PubChem CID 71611142) has the molecular formula C32H56N10O5S2 and a molecular weight of 725.00 g/mol. Its IUPAC name is N-[8-[(4-isothiocyanatophenyl)carbamothioylamino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanamide.

Molecular Properties

Compound NameN-[8-[(4-isothiocyanatophenyl)carbamothioylamino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanamide
PubChem CID71611142
Molecular FormulaC32H56N10O5S2
Molecular Weight725.00 g/mol
Exact Mass724.39
IUPAC NameN-[8-[(4-isothiocyanatophenyl)carbamothioylamino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanamide
SMILESCOCCOCCOCCOCCC(=O)NC12CNCCNCC(NC(=S)Nc3ccc(N=C=S)cc3)(CNCCNC1)CNCCNC2
InChIInChI=1S/C32H56N10O5S2/c1-44-14-15-46-18-19-47-17-16-45-13-6-29(43)41-31-20-33-7-10-36-23-32(24-37-11-8-34-21-31,25-38-12-9-35-22-31)42-30(49)40-28-4-2-27(3-5-28)39-26-48/h2-5,33-38H,6-25H2,1H3,(H,41,43)(H2,40,42,49)
InChIKeyWRWPIEAMBSMOHA-UHFFFAOYSA-N
XLogP-1.05
TPSA174.62 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500725.00
LogP ≤ 5-1.05
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze N-[8-[(4-isothiocyanatophenyl)carbamothioylamino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanamide with MolForge

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Related Compounds

4-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]bicyclo[2.2.2]octane-1-carbonyl fluoride
CID 178126351
1-[3-[dihydroxy(methyl)silyl]propyl]-3-(4-isothiocyanatophenyl)thiourea
CID 134966919
2-[[4-[3-(2-methoxyethoxy)propanoylamino]benzoyl]amino]acetic acid
CID 119220498
1-[3-(2-methoxyethoxy)propanoylamino]cyclopropane-1-carboxylic acid
CID 115910125
1-[3-(2-methoxyethoxy)propanoylamino]cycloheptane-1-carboxylic acid
CID 120539104
N-(4-cyanophenyl)-3-(2-propoxyethoxy)propanamide
CID 63685828
N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17130787
N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]hexanamide
CID 17340586
N-[4-(aminomethyl)phenyl]-3-(2-butoxyethoxy)propanamide
CID 28996025
N-[4-(2-methoxyethoxy)phenyl]-2-(3-methylazetidin-3-yl)oxyacetamide
CID 102611280
N-(3-amino-4-fluorophenyl)-3-[2-(2-methoxyethoxy)ethoxy]propanamide
CID 104560204
methyl 4-[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]benzoate
CID 17353758

Frequently Asked Questions

What is the IUPAC name of N-[8-[(4-isothiocyanatophenyl)carbamothioylamino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanamide?
The IUPAC name of N-[8-[(4-isothiocyanatophenyl)carbamothioylamino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanamide (CID 71611142) is N-[8-[(4-isothiocyanatophenyl)carbamothioylamino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanamide.
What is the SMILES notation for N-[8-[(4-isothiocyanatophenyl)carbamothioylamino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanamide?
The canonical SMILES for N-[8-[(4-isothiocyanatophenyl)carbamothioylamino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanamide is COCCOCCOCCOCCC(=O)NC12CNCCNCC(NC(=S)Nc3ccc(N=C=S)cc3)(CNCCNC1)CNCCNC2.
What is the InChIKey of N-[8-[(4-isothiocyanatophenyl)carbamothioylamino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanamide?
The InChIKey is WRWPIEAMBSMOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H56N10O5S2/c1-44-14-15-46-18-19-47-17-16-45-13-6-29(43)41-31-20-33-7-10-36-23-32(24-37-11-8-34-21-31,25-38-12-9-35-22-31)42-30(49)40-28-4-2-27(3-5-28)39-26-48/h2-5,33-38H,6-25H2,1H3,(H,41,43)(H2,40,42,49).
What are the key properties of N-[8-[(4-isothiocyanatophenyl)carbamothioylamino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanamide?
N-[8-[(4-isothiocyanatophenyl)carbamothioylamino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanamide has a molecular weight of 725.00 g/mol, XLogP of -1.05, 16 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-[(4-isothiocyanatophenyl)carbamothioylamino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanamide is sourced from PubChem (CID 71611142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).