1-(4-aminobutyl)-3-(4,7,10-trimethyl-3,5,9,11,14,16-hexazabicyclo[5.5.5]heptadecan-1-yl)thiourea

C19H43N9S — CID 123860731

IUPAC1-(4-aminobutyl)-3-(4,7,10-trimethyl-3,5,9,11,14,16-hexazabicyclo[5.5.5]heptadecan-1-yl)thiourea
SMILESCC1NCC2(C)CNCNCC(NC(=S)NCCCCN)(CN1)CNC(C)NC2
InChIInChI=1S/C19H43N9S/c1-15-24-9-18(3)8-21-14-22-11-19(12-26-15,13-27-16(2)25-10-18)28-17(29)23-7-5-4-6-20/h15-16,21-22,24-27H,4-14,20H2,1-3H3,(H2,23,28,29)
InChIKeyIMAPAKSFPRZMMX-UHFFFAOYSA-N
MW429.68 g/mol
LogP-1.85
Rot. Bonds5

About 1-(4-aminobutyl)-3-(4,7,10-trimethyl-3,5,9,11,14,16-hexazabicyclo[5.5.5]heptadecan-1-yl)thiourea

1-(4-aminobutyl)-3-(4,7,10-trimethyl-3,5,9,11,14,16-hexazabicyclo[5.5.5]heptadecan-1-yl)thiourea (PubChem CID 123860731) has the molecular formula C19H43N9S and a molecular weight of 429.68 g/mol. Its IUPAC name is 1-(4-aminobutyl)-3-(4,7,10-trimethyl-3,5,9,11,14,16-hexazabicyclo[5.5.5]heptadecan-1-yl)thiourea.

Molecular Properties

Compound Name1-(4-aminobutyl)-3-(4,7,10-trimethyl-3,5,9,11,14,16-hexazabicyclo[5.5.5]heptadecan-1-yl)thiourea
PubChem CID123860731
Molecular FormulaC19H43N9S
Molecular Weight429.68 g/mol
Exact Mass429.34
IUPAC Name1-(4-aminobutyl)-3-(4,7,10-trimethyl-3,5,9,11,14,16-hexazabicyclo[5.5.5]heptadecan-1-yl)thiourea
SMILESCC1NCC2(C)CNCNCC(NC(=S)NCCCCN)(CN1)CNC(C)NC2
InChIInChI=1S/C19H43N9S/c1-15-24-9-18(3)8-21-14-22-11-19(12-26-15,13-27-16(2)25-10-18)28-17(29)23-7-5-4-6-20/h15-16,21-22,24-27H,4-14,20H2,1-3H3,(H2,23,28,29)
InChIKeyIMAPAKSFPRZMMX-UHFFFAOYSA-N
XLogP-1.85
TPSA122.26 Ų
H-Bond Donors9
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.68
LogP ≤ 5-1.85
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-aminobutyl)-3-(4,7,10-trimethyl-3,5,9,11,14,16-hexazabicyclo[5.5.5]heptadecan-1-yl)thiourea?
The IUPAC name of 1-(4-aminobutyl)-3-(4,7,10-trimethyl-3,5,9,11,14,16-hexazabicyclo[5.5.5]heptadecan-1-yl)thiourea (CID 123860731) is 1-(4-aminobutyl)-3-(4,7,10-trimethyl-3,5,9,11,14,16-hexazabicyclo[5.5.5]heptadecan-1-yl)thiourea.
What is the SMILES notation for 1-(4-aminobutyl)-3-(4,7,10-trimethyl-3,5,9,11,14,16-hexazabicyclo[5.5.5]heptadecan-1-yl)thiourea?
The canonical SMILES for 1-(4-aminobutyl)-3-(4,7,10-trimethyl-3,5,9,11,14,16-hexazabicyclo[5.5.5]heptadecan-1-yl)thiourea is CC1NCC2(C)CNCNCC(NC(=S)NCCCCN)(CN1)CNC(C)NC2.
What is the InChIKey of 1-(4-aminobutyl)-3-(4,7,10-trimethyl-3,5,9,11,14,16-hexazabicyclo[5.5.5]heptadecan-1-yl)thiourea?
The InChIKey is IMAPAKSFPRZMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H43N9S/c1-15-24-9-18(3)8-21-14-22-11-19(12-26-15,13-27-16(2)25-10-18)28-17(29)23-7-5-4-6-20/h15-16,21-22,24-27H,4-14,20H2,1-3H3,(H2,23,28,29).
What are the key properties of 1-(4-aminobutyl)-3-(4,7,10-trimethyl-3,5,9,11,14,16-hexazabicyclo[5.5.5]heptadecan-1-yl)thiourea?
1-(4-aminobutyl)-3-(4,7,10-trimethyl-3,5,9,11,14,16-hexazabicyclo[5.5.5]heptadecan-1-yl)thiourea has a molecular weight of 429.68 g/mol, XLogP of -1.85, 5 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminobutyl)-3-(4,7,10-trimethyl-3,5,9,11,14,16-hexazabicyclo[5.5.5]heptadecan-1-yl)thiourea is sourced from PubChem (CID 123860731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).