2-N-(2-aminoethyl)-1-N-(1-isothiocyanatocyclohexa-2,4-dien-1-yl)-1-N-methylpropane-1,2-diamine

C13H22N4S — CID 175494426

IUPAC2-N-(2-aminoethyl)-1-N-(1-isothiocyanatocyclohexa-2,4-dien-1-yl)-1-N-methylpropane-1,2-diamine
SMILESCC(CN(C)C1(N=C=S)C=CC=CC1)NCCN
InChIInChI=1S/C13H22N4S/c1-12(15-9-8-14)10-17(2)13(16-11-18)6-4-3-5-7-13/h3-6,12,15H,7-10,14H2,1-2H3
InChIKeyJIFHMMYGHLNASF-UHFFFAOYSA-N
MW266.41 g/mol
LogP1.17
Rot. Bonds7

About 2-N-(2-aminoethyl)-1-N-(1-isothiocyanatocyclohexa-2,4-dien-1-yl)-1-N-methylpropane-1,2-diamine

2-N-(2-aminoethyl)-1-N-(1-isothiocyanatocyclohexa-2,4-dien-1-yl)-1-N-methylpropane-1,2-diamine (PubChem CID 175494426) has the molecular formula C13H22N4S and a molecular weight of 266.41 g/mol. Its IUPAC name is 2-N-(2-aminoethyl)-1-N-(1-isothiocyanatocyclohexa-2,4-dien-1-yl)-1-N-methylpropane-1,2-diamine.

Molecular Properties

Compound Name2-N-(2-aminoethyl)-1-N-(1-isothiocyanatocyclohexa-2,4-dien-1-yl)-1-N-methylpropane-1,2-diamine
PubChem CID175494426
Molecular FormulaC13H22N4S
Molecular Weight266.41 g/mol
Exact Mass266.16
IUPAC Name2-N-(2-aminoethyl)-1-N-(1-isothiocyanatocyclohexa-2,4-dien-1-yl)-1-N-methylpropane-1,2-diamine
SMILESCC(CN(C)C1(N=C=S)C=CC=CC1)NCCN
InChIInChI=1S/C13H22N4S/c1-12(15-9-8-14)10-17(2)13(16-11-18)6-4-3-5-7-13/h3-6,12,15H,7-10,14H2,1-2H3
InChIKeyJIFHMMYGHLNASF-UHFFFAOYSA-N
XLogP1.17
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-(2-aminoethyl)-1-N-(1-isothiocyanatocyclohexa-2,4-dien-1-yl)-1-N-methylpropane-1,2-diamine?
The IUPAC name of 2-N-(2-aminoethyl)-1-N-(1-isothiocyanatocyclohexa-2,4-dien-1-yl)-1-N-methylpropane-1,2-diamine (CID 175494426) is 2-N-(2-aminoethyl)-1-N-(1-isothiocyanatocyclohexa-2,4-dien-1-yl)-1-N-methylpropane-1,2-diamine.
What is the SMILES notation for 2-N-(2-aminoethyl)-1-N-(1-isothiocyanatocyclohexa-2,4-dien-1-yl)-1-N-methylpropane-1,2-diamine?
The canonical SMILES for 2-N-(2-aminoethyl)-1-N-(1-isothiocyanatocyclohexa-2,4-dien-1-yl)-1-N-methylpropane-1,2-diamine is CC(CN(C)C1(N=C=S)C=CC=CC1)NCCN.
What is the InChIKey of 2-N-(2-aminoethyl)-1-N-(1-isothiocyanatocyclohexa-2,4-dien-1-yl)-1-N-methylpropane-1,2-diamine?
The InChIKey is JIFHMMYGHLNASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4S/c1-12(15-9-8-14)10-17(2)13(16-11-18)6-4-3-5-7-13/h3-6,12,15H,7-10,14H2,1-2H3.
What are the key properties of 2-N-(2-aminoethyl)-1-N-(1-isothiocyanatocyclohexa-2,4-dien-1-yl)-1-N-methylpropane-1,2-diamine?
2-N-(2-aminoethyl)-1-N-(1-isothiocyanatocyclohexa-2,4-dien-1-yl)-1-N-methylpropane-1,2-diamine has a molecular weight of 266.41 g/mol, XLogP of 1.17, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-aminoethyl)-1-N-(1-isothiocyanatocyclohexa-2,4-dien-1-yl)-1-N-methylpropane-1,2-diamine is sourced from PubChem (CID 175494426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).