(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)-N-chloro-N-methylpropan-1-amine

C18H18ClNS — CID 25010657

IUPAC(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)-N-chloro-N-methylpropan-1-amine
SMILESCN(Cl)CC/C=C1/c2ccccc2CSc2ccccc21
InChIInChI=1S/C18H18ClNS/c1-20(19)12-6-10-16-15-8-3-2-7-14(15)13-21-18-11-5-4-9-17(16)18/h2-5,7-11H,6,12-13H2,1H3/b16-10-
InChIKeyWCCMICGTYSRPSA-YBEGLDIGSA-N
MW315.87 g/mol
LogP5.20
Rot. Bonds3

About (3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)-N-chloro-N-methylpropan-1-amine

(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)-N-chloro-N-methylpropan-1-amine (PubChem CID 25010657) has the molecular formula C18H18ClNS and a molecular weight of 315.87 g/mol. Its IUPAC name is (3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)-N-chloro-N-methylpropan-1-amine.

Molecular Properties

Compound Name(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)-N-chloro-N-methylpropan-1-amine
PubChem CID25010657
Molecular FormulaC18H18ClNS
Molecular Weight315.87 g/mol
Exact Mass315.08
IUPAC Name(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)-N-chloro-N-methylpropan-1-amine
SMILESCN(Cl)CC/C=C1/c2ccccc2CSc2ccccc21
InChIInChI=1S/C18H18ClNS/c1-20(19)12-6-10-16-15-8-3-2-7-14(15)13-21-18-11-5-4-9-17(16)18/h2-5,7-11H,6,12-13H2,1H3/b16-10-
InChIKeyWCCMICGTYSRPSA-YBEGLDIGSA-N
XLogP5.20
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.87
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)-N-chloro-N-methylpropan-1-amine with MolForge

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Related Compounds

1-[[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-methylamino]propan-2-ol;hydrochloride
CID 15945011
3-(6H-benzo[c][1]benzothiepin-11-ylidene)-N-methyl-N-prop-2-ynylpropan-1-amine;hydrochloride
CID 85037521
(3E)-3-(9-fluoro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine
CID 827307
3-(9-(18F)fluoro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine
CID 123702989
11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzothiepine-9-carbonitrile
CID 70470783
N-[3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-N-methyl-2-(4-methylpiperazin-1-yl)acetamide;but-2-enedioic acid
CID 171150783
3-(6H-benzo[c][1]benzothiepin-11-ylidene)propanamide
CID 3087075
1-[3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl-methylamino]propan-2-yl decanoate
CID 4060469
3-(2-bromo-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)-N,N-dimethylpropan-1-amine
CID 5052964
N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine;methane
CID 117064953
N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine chloride
CID 18415560
N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine;sulfuryl dichloride
CID 19964142

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)-N-chloro-N-methylpropan-1-amine?
The IUPAC name of (3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)-N-chloro-N-methylpropan-1-amine (CID 25010657) is (3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)-N-chloro-N-methylpropan-1-amine.
What is the SMILES notation for (3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)-N-chloro-N-methylpropan-1-amine?
The canonical SMILES for (3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)-N-chloro-N-methylpropan-1-amine is CN(Cl)CC/C=C1/c2ccccc2CSc2ccccc21.
What is the InChIKey of (3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)-N-chloro-N-methylpropan-1-amine?
The InChIKey is WCCMICGTYSRPSA-YBEGLDIGSA-N. The full InChI is InChI=1S/C18H18ClNS/c1-20(19)12-6-10-16-15-8-3-2-7-14(15)13-21-18-11-5-4-9-17(16)18/h2-5,7-11H,6,12-13H2,1H3/b16-10-.
What are the key properties of (3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)-N-chloro-N-methylpropan-1-amine?
(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)-N-chloro-N-methylpropan-1-amine has a molecular weight of 315.87 g/mol, XLogP of 5.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)-N-chloro-N-methylpropan-1-amine is sourced from PubChem (CID 25010657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).