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

C18H21ClN2S — CID 92759401

IUPACN-[(6R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCN[C@@H]1Cc2cc(Cl)ccc2Sc2ccccc21
InChIInChI=1S/C18H21ClN2S/c1-21(2)10-9-20-16-12-13-11-14(19)7-8-17(13)22-18-6-4-3-5-15(16)18/h3-8,11,16,20H,9-10,12H2,1-2H3/t16-/m1/s1
InChIKeyDYRGNAWDGFZLMW-MRXNPFEDSA-N
MW332.90 g/mol
LogP4.24
Rot. Bonds4

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

N-[(6R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 92759401) has the molecular formula C18H21ClN2S and a molecular weight of 332.90 g/mol. Its IUPAC name is N-[(6R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[(6R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-N',N'-dimethylethane-1,2-diamine
PubChem CID92759401
Molecular FormulaC18H21ClN2S
Molecular Weight332.90 g/mol
Exact Mass332.11
IUPAC NameN-[(6R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCN[C@@H]1Cc2cc(Cl)ccc2Sc2ccccc21
InChIInChI=1S/C18H21ClN2S/c1-21(2)10-9-20-16-12-13-11-14(19)7-8-17(13)22-18-6-4-3-5-15(16)18/h3-8,11,16,20H,9-10,12H2,1-2H3/t16-/m1/s1
InChIKeyDYRGNAWDGFZLMW-MRXNPFEDSA-N
XLogP4.24
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.90
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(6R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-N',N'-dimethylethane-1,2-diamine with MolForge

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Related Compounds

3-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)amino]propan-1-ol
CID 14772340
(Z)-but-2-enedioic acid;N'-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)ethane-1,2-diamine
CID 20840805
(6S)-3-chloro-N,N-diethyl-5,6-dihydrobenzo[b][1]benzothiepin-6-amine
CID 826443
3-chloro-5,6-dihydrobenzo[b][1]benzothiepine-6-thiol
CID 14361272
3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-amine
CID 24837567
(6R)-3-chloro-6-ethoxy-5,6-dihydrobenzo[b][1]benzothiepine
CID 826341
1,4-bis(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine
CID 3055980
1-[(6S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-4-[(6R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]piperazine
CID 9499645
3-(2-chloro-9H-thioxanthen-9-yl)-N,N-dimethylpropan-1-amine
CID 3047976
2-[(2-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)oxy]-N,N-dimethylethanamine
CID 29652
3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5,6-dihydrobenzo[b][1]benzothiepin-6-amine
CID 14772343
3-chloro-5,6-dihydrobenzo[b][1]benzothiepine-6-carboxylic acid
CID 12957333

Frequently Asked Questions

What is the IUPAC name of N-[(6R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of N-[(6R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-N',N'-dimethylethane-1,2-diamine (CID 92759401) is N-[(6R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N-[(6R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for N-[(6R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-N',N'-dimethylethane-1,2-diamine is CN(C)CCN[C@@H]1Cc2cc(Cl)ccc2Sc2ccccc21.
What is the InChIKey of N-[(6R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-N',N'-dimethylethane-1,2-diamine?
The InChIKey is DYRGNAWDGFZLMW-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H21ClN2S/c1-21(2)10-9-20-16-12-13-11-14(19)7-8-17(13)22-18-6-4-3-5-15(16)18/h3-8,11,16,20H,9-10,12H2,1-2H3/t16-/m1/s1.
What are the key properties of N-[(6R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-N',N'-dimethylethane-1,2-diamine?
N-[(6R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 332.90 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 92759401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).