N'-(1,2-benzothiazol-3-yl)-N-[3-[(Z)-prop-1-enyl]iminopropyl]propane-1,3-diamine

C16H22N4S — CID 143285327

IUPACN'-(1,2-benzothiazol-3-yl)-N-[3-[(Z)-prop-1-enyl]iminopropyl]propane-1,3-diamine
SMILESC/C=C\N=C\CCNCCCNc1nsc2ccccc12
InChIInChI=1S/C16H22N4S/c1-2-9-17-10-5-11-18-12-6-13-19-16-14-7-3-4-8-15(14)21-20-16/h2-4,7-10,18H,5-6,11-13H2,1H3,(H,19,20)/b9-2-,17-10+
InChIKeyBPMMXGYMOQUFNJ-OOAMUOKWSA-N
MW302.45 g/mol
LogP3.68
Rot. Bonds9

About N'-(1,2-benzothiazol-3-yl)-N-[3-[(Z)-prop-1-enyl]iminopropyl]propane-1,3-diamine

N'-(1,2-benzothiazol-3-yl)-N-[3-[(Z)-prop-1-enyl]iminopropyl]propane-1,3-diamine (PubChem CID 143285327) has the molecular formula C16H22N4S and a molecular weight of 302.45 g/mol. Its IUPAC name is N'-(1,2-benzothiazol-3-yl)-N-[3-[(Z)-prop-1-enyl]iminopropyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-(1,2-benzothiazol-3-yl)-N-[3-[(Z)-prop-1-enyl]iminopropyl]propane-1,3-diamine
PubChem CID143285327
Molecular FormulaC16H22N4S
Molecular Weight302.45 g/mol
Exact Mass302.16
IUPAC NameN'-(1,2-benzothiazol-3-yl)-N-[3-[(Z)-prop-1-enyl]iminopropyl]propane-1,3-diamine
SMILESC/C=C\N=C\CCNCCCNc1nsc2ccccc12
InChIInChI=1S/C16H22N4S/c1-2-9-17-10-5-11-18-12-6-13-19-16-14-7-3-4-8-15(14)21-20-16/h2-4,7-10,18H,5-6,11-13H2,1H3,(H,19,20)/b9-2-,17-10+
InChIKeyBPMMXGYMOQUFNJ-OOAMUOKWSA-N
XLogP3.68
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.45
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(1,2-benzothiazol-3-yl)-N-[3-[(Z)-prop-1-enyl]iminopropyl]propane-1,3-diamine?
The IUPAC name of N'-(1,2-benzothiazol-3-yl)-N-[3-[(Z)-prop-1-enyl]iminopropyl]propane-1,3-diamine (CID 143285327) is N'-(1,2-benzothiazol-3-yl)-N-[3-[(Z)-prop-1-enyl]iminopropyl]propane-1,3-diamine.
What is the SMILES notation for N'-(1,2-benzothiazol-3-yl)-N-[3-[(Z)-prop-1-enyl]iminopropyl]propane-1,3-diamine?
The canonical SMILES for N'-(1,2-benzothiazol-3-yl)-N-[3-[(Z)-prop-1-enyl]iminopropyl]propane-1,3-diamine is C/C=C\N=C\CCNCCCNc1nsc2ccccc12.
What is the InChIKey of N'-(1,2-benzothiazol-3-yl)-N-[3-[(Z)-prop-1-enyl]iminopropyl]propane-1,3-diamine?
The InChIKey is BPMMXGYMOQUFNJ-OOAMUOKWSA-N. The full InChI is InChI=1S/C16H22N4S/c1-2-9-17-10-5-11-18-12-6-13-19-16-14-7-3-4-8-15(14)21-20-16/h2-4,7-10,18H,5-6,11-13H2,1H3,(H,19,20)/b9-2-,17-10+.
What are the key properties of N'-(1,2-benzothiazol-3-yl)-N-[3-[(Z)-prop-1-enyl]iminopropyl]propane-1,3-diamine?
N'-(1,2-benzothiazol-3-yl)-N-[3-[(Z)-prop-1-enyl]iminopropyl]propane-1,3-diamine has a molecular weight of 302.45 g/mol, XLogP of 3.68, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,2-benzothiazol-3-yl)-N-[3-[(Z)-prop-1-enyl]iminopropyl]propane-1,3-diamine is sourced from PubChem (CID 143285327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).