N-(2-aminoethyl)-N-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carbothioamide

C15H23N3OS2 — CID 143416809

IUPACN-(2-aminoethyl)-N-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carbothioamide
SMILESCCN(CCN)C(=S)N1CCSc2ccc(OC)cc2C1
InChIInChI=1S/C15H23N3OS2/c1-3-17(7-6-16)15(20)18-8-9-21-14-5-4-13(19-2)10-12(14)11-18/h4-5,10H,3,6-9,11,16H2,1-2H3
InChIKeyCSHNFAGHVIWXRM-UHFFFAOYSA-N
MW325.50 g/mol
LogP2.17
Rot. Bonds4

About N-(2-aminoethyl)-N-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carbothioamide

N-(2-aminoethyl)-N-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carbothioamide (PubChem CID 143416809) has the molecular formula C15H23N3OS2 and a molecular weight of 325.50 g/mol. Its IUPAC name is N-(2-aminoethyl)-N-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carbothioamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-N-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carbothioamide
PubChem CID143416809
Molecular FormulaC15H23N3OS2
Molecular Weight325.50 g/mol
Exact Mass325.13
IUPAC NameN-(2-aminoethyl)-N-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carbothioamide
SMILESCCN(CCN)C(=S)N1CCSc2ccc(OC)cc2C1
InChIInChI=1S/C15H23N3OS2/c1-3-17(7-6-16)15(20)18-8-9-21-14-5-4-13(19-2)10-12(14)11-18/h4-5,10H,3,6-9,11,16H2,1-2H3
InChIKeyCSHNFAGHVIWXRM-UHFFFAOYSA-N
XLogP2.17
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.50
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethyl-2-(8-methoxy-2,3,5,6-tetrahydro-1,4-benzothiazocin-4-yl)-2-oxoacetamide
CID 143416841
2-methoxy-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanone
CID 170236492
[2-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-2-oxoethyl] acetate
CID 24762406
3,3-dihydroxy-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one
CID 170236670
2-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanol
CID 147421486
7-methoxy-4-(114C)methyl-3,5-dihydro-2H-1,4-benzothiazepine
CID 25144429
methyl 2-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)acetate
CID 24763625
(4-benzylpiperazin-1-yl)-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)methanone
CID 59371206
tritiomethyl 2-oxo-2-[7-(tritiomethoxy)-3,5-dihydro-2H-1,4-benzothiazepin-4-yl]acetate
CID 25144728
8-methoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylic acid
CID 68639724
3-[4-[(4-aminocyclohexyl)methyl]piperidin-1-yl]-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one
CID 170404166
[2-hydroxy-4-(methylideneamino)phenyl]-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)methanone
CID 90143421

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-N-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carbothioamide?
The IUPAC name of N-(2-aminoethyl)-N-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carbothioamide (CID 143416809) is N-(2-aminoethyl)-N-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carbothioamide.
What is the SMILES notation for N-(2-aminoethyl)-N-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carbothioamide?
The canonical SMILES for N-(2-aminoethyl)-N-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carbothioamide is CCN(CCN)C(=S)N1CCSc2ccc(OC)cc2C1.
What is the InChIKey of N-(2-aminoethyl)-N-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carbothioamide?
The InChIKey is CSHNFAGHVIWXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3OS2/c1-3-17(7-6-16)15(20)18-8-9-21-14-5-4-13(19-2)10-12(14)11-18/h4-5,10H,3,6-9,11,16H2,1-2H3.
What are the key properties of N-(2-aminoethyl)-N-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carbothioamide?
N-(2-aminoethyl)-N-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carbothioamide has a molecular weight of 325.50 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-N-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carbothioamide is sourced from PubChem (CID 143416809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).