N'-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)ethane-1,2-diamine

C16H17ClN2S — CID 3060382

IUPACN'-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)ethane-1,2-diamine
SMILESNCCNC1Cc2cc(Cl)ccc2Sc2ccccc21
InChIInChI=1S/C16H17ClN2S/c17-12-5-6-15-11(9-12)10-14(19-8-7-18)13-3-1-2-4-16(13)20-15/h1-6,9,14,19H,7-8,10,18H2
InChIKeyROIOCVOHLCYZNB-UHFFFAOYSA-N
MW304.85 g/mol
LogP3.64
Rot. Bonds3

About N'-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)ethane-1,2-diamine

N'-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)ethane-1,2-diamine (PubChem CID 3060382) has the molecular formula C16H17ClN2S and a molecular weight of 304.85 g/mol. Its IUPAC name is N'-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)ethane-1,2-diamine
PubChem CID3060382
Molecular FormulaC16H17ClN2S
Molecular Weight304.85 g/mol
Exact Mass304.08
IUPAC NameN'-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)ethane-1,2-diamine
SMILESNCCNC1Cc2cc(Cl)ccc2Sc2ccccc21
InChIInChI=1S/C16H17ClN2S/c17-12-5-6-15-11(9-12)10-14(19-8-7-18)13-3-1-2-4-16(13)20-15/h1-6,9,14,19H,7-8,10,18H2
InChIKeyROIOCVOHLCYZNB-UHFFFAOYSA-N
XLogP3.64
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.85
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_676_A(10)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)ethane-1,2-diamine?
The IUPAC name of N'-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)ethane-1,2-diamine (CID 3060382) is N'-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)ethane-1,2-diamine.
What is the SMILES notation for N'-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)ethane-1,2-diamine?
The canonical SMILES for N'-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)ethane-1,2-diamine is NCCNC1Cc2cc(Cl)ccc2Sc2ccccc21.
What is the InChIKey of N'-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)ethane-1,2-diamine?
The InChIKey is ROIOCVOHLCYZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2S/c17-12-5-6-15-11(9-12)10-14(19-8-7-18)13-3-1-2-4-16(13)20-15/h1-6,9,14,19H,7-8,10,18H2.
What are the key properties of N'-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)ethane-1,2-diamine?
N'-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)ethane-1,2-diamine has a molecular weight of 304.85 g/mol, XLogP of 3.64, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)ethane-1,2-diamine is sourced from PubChem (CID 3060382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).