propane;3-(1,4,8,11-tetrazacyclotetradec-1-yl)propane-1-thiol

C16H38N4S — CID 142200473

IUPACpropane;3-(1,4,8,11-tetrazacyclotetradec-1-yl)propane-1-thiol
SMILESCCC.SCCCN1CCCNCCNCCCNCC1
InChIInChI=1S/C13H30N4S.C3H8/c18-13-3-11-17-10-2-6-15-8-7-14-4-1-5-16-9-12-17;1-3-2/h14-16,18H,1-13H2;3H2,1-2H3
InChIKeyBHQQEJIABCBASC-UHFFFAOYSA-N
MW318.58 g/mol
LogP1.59
Rot. Bonds3

About propane;3-(1,4,8,11-tetrazacyclotetradec-1-yl)propane-1-thiol

propane;3-(1,4,8,11-tetrazacyclotetradec-1-yl)propane-1-thiol (PubChem CID 142200473) has the molecular formula C16H38N4S and a molecular weight of 318.58 g/mol. Its IUPAC name is propane;3-(1,4,8,11-tetrazacyclotetradec-1-yl)propane-1-thiol.

Molecular Properties

Compound Namepropane;3-(1,4,8,11-tetrazacyclotetradec-1-yl)propane-1-thiol
PubChem CID142200473
Molecular FormulaC16H38N4S
Molecular Weight318.58 g/mol
Exact Mass318.28
IUPAC Namepropane;3-(1,4,8,11-tetrazacyclotetradec-1-yl)propane-1-thiol
SMILESCCC.SCCCN1CCCNCCNCCCNCC1
InChIInChI=1S/C13H30N4S.C3H8/c18-13-3-11-17-10-2-6-15-8-7-14-4-1-5-16-9-12-17;1-3-2/h14-16,18H,1-13H2;3H2,1-2H3
InChIKeyBHQQEJIABCBASC-UHFFFAOYSA-N
XLogP1.59
TPSA39.33 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.58
LogP ≤ 51.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

Tris(2-methyl-(2-propanethiol))aminoethylamine
CID 192390
2-{[3-(Diethylamino)propyl]amino}ethanethiol
CID 262971
N,N''-(Dithiodi-3,1-propanediyl)bis(N'-methyl-1,3-propanediamine)
CID 177312
2-[Butyl-(3-{3-[butyl-(2-mercapto-ethyl)-amino]-propylamino}-propyl)-amino]-ethanethiol
CID 19920940
2-{Butyl-[3-(3-butylamino-propylamino)-propyl]-amino}-ethanethiol
CID 19920944
2-[Bis-(3-butylamino-propyl)-amino]-ethanethiol
CID 19920950
N'-[2-(ethylsulfanylamino)ethyl]-N-methylpropane-1,3-diamine
CID 19965199
1-[2-[2-(2-Aminoethylamino)ethylamino]ethylamino]propane-2-thiol
CID 20551183
1,2-Dithia-5,8,11,14,17,20,23,26-octazacyclononacosane
CID 20634424
1-(2-Methylsulfanylethyl)-1,4,8,11-tetrazacyclotetradecane
CID 53988956
2-[2-[2-(Methylamino)ethyl-propylamino]ethylamino]ethanethiol
CID 58743115
2-[2-[2-[Propyl(2-sulfanylethyl)amino]ethyl-(2-sulfanylethyl)amino]ethylamino]ethanethiol
CID 129042196

Frequently Asked Questions

What is the IUPAC name of propane;3-(1,4,8,11-tetrazacyclotetradec-1-yl)propane-1-thiol?
The IUPAC name of propane;3-(1,4,8,11-tetrazacyclotetradec-1-yl)propane-1-thiol (CID 142200473) is propane;3-(1,4,8,11-tetrazacyclotetradec-1-yl)propane-1-thiol.
What is the SMILES notation for propane;3-(1,4,8,11-tetrazacyclotetradec-1-yl)propane-1-thiol?
The canonical SMILES for propane;3-(1,4,8,11-tetrazacyclotetradec-1-yl)propane-1-thiol is CCC.SCCCN1CCCNCCNCCCNCC1.
What is the InChIKey of propane;3-(1,4,8,11-tetrazacyclotetradec-1-yl)propane-1-thiol?
The InChIKey is BHQQEJIABCBASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H30N4S.C3H8/c18-13-3-11-17-10-2-6-15-8-7-14-4-1-5-16-9-12-17;1-3-2/h14-16,18H,1-13H2;3H2,1-2H3.
What are the key properties of propane;3-(1,4,8,11-tetrazacyclotetradec-1-yl)propane-1-thiol?
propane;3-(1,4,8,11-tetrazacyclotetradec-1-yl)propane-1-thiol has a molecular weight of 318.58 g/mol, XLogP of 1.59, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propane;3-(1,4,8,11-tetrazacyclotetradec-1-yl)propane-1-thiol is sourced from PubChem (CID 142200473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).