bis(N'-[4-[2-(ethylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-6-yl]thiophene-2-carboximidamide);methanol

C35H48N8OS4 — CID 158287401

IUPACbis(N'-[4-[2-(ethylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-6-yl]thiophene-2-carboximidamide);methanol
SMILESCCNCCN1CCSc2ccc(/N=C(\N)c3cccs3)cc21.CCNCCN1CCSc2ccc(/N=C(\N)c3cccs3)cc21.CO
InChIInChI=1S/2C17H22N4S2.CH4O/c2*1-2-19-7-8-21-9-11-23-15-6-5-13(12-14(15)21)20-17(18)16-4-3-10-22-16;1-2/h2*3-6,10,12,19H,2,7-9,11H2,1H3,(H2,18,20);2H,1H3
InChIKeyGKYDMKKHWOOVQW-UHFFFAOYSA-N
MW725.09 g/mol
LogP6.22
Rot. Bonds12

About bis(N'-[4-[2-(ethylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-6-yl]thiophene-2-carboximidamide);methanol

bis(N'-[4-[2-(ethylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-6-yl]thiophene-2-carboximidamide);methanol (PubChem CID 158287401) has the molecular formula C35H48N8OS4 and a molecular weight of 725.09 g/mol. Its IUPAC name is bis(N'-[4-[2-(ethylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-6-yl]thiophene-2-carboximidamide);methanol.

Molecular Properties

Compound Namebis(N'-[4-[2-(ethylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-6-yl]thiophene-2-carboximidamide);methanol
PubChem CID158287401
Molecular FormulaC35H48N8OS4
Molecular Weight725.09 g/mol
Exact Mass724.28
IUPAC Namebis(N'-[4-[2-(ethylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-6-yl]thiophene-2-carboximidamide);methanol
SMILESCCNCCN1CCSc2ccc(/N=C(\N)c3cccs3)cc21.CCNCCN1CCSc2ccc(/N=C(\N)c3cccs3)cc21.CO
InChIInChI=1S/2C17H22N4S2.CH4O/c2*1-2-19-7-8-21-9-11-23-15-6-5-13(12-14(15)21)20-17(18)16-4-3-10-22-16;1-2/h2*3-6,10,12,19H,2,7-9,11H2,1H3,(H2,18,20);2H,1H3
InChIKeyGKYDMKKHWOOVQW-UHFFFAOYSA-N
XLogP6.22
TPSA127.53 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500725.09
LogP ≤ 56.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze bis(N'-[4-[2-(ethylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-6-yl]thiophene-2-carboximidamide);methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-[4-[2-(methylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-7-yl]thiophene-2-carboximidamide
CID 44546584
N'-[1-[2-(2-hydroxyethylamino)ethyl]-2,3-dihydroindol-6-yl]thiophene-2-carboximidamide
CID 56950064
2-[2-[7-[[amino(thiophen-2-yl)methylidene]amino]-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl-methylamino]acetic acid
CID 44600245
tert-butyl N-[2-[7-[[amino(thiophen-2-yl)methylidene]amino]-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]-N-ethylcarbamate
CID 66704619
N'-[1-[3-(methylamino)propyl]-3,4-dihydro-2H-quinolin-6-yl]thiophene-2-carboximidamide;dihydrochloride
CID 57341332
2-[6-[[amino(thiophen-2-yl)methylidene]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl-methylcarbamic acid
CID 66704478
N'-[4-[2-(methylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-7-yl]furan-2-carboximidamide
CID 44600248
N'-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]thiophene-2-carboximidamide
CID 54405425
N'-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)thiophene-2-carboximidamide
CID 10199347
N'-[1-[2-(methylamino)ethyl]-2-methylidene-3,4-dihydroquinolin-6-yl]thiophene-2-carboximidamide
CID 59807080
2-[4-[2-(methylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-7-yl]-1-thiophen-2-ylethanone
CID 59144100
N'-[1-[2-(1-methylpyrrolidin-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzazepin-7-yl]thiophene-2-carboximidamide;dihydrochloride
CID 90665100

Frequently Asked Questions

What is the IUPAC name of bis(N'-[4-[2-(ethylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-6-yl]thiophene-2-carboximidamide);methanol?
The IUPAC name of bis(N'-[4-[2-(ethylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-6-yl]thiophene-2-carboximidamide);methanol (CID 158287401) is bis(N'-[4-[2-(ethylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-6-yl]thiophene-2-carboximidamide);methanol.
What is the SMILES notation for bis(N'-[4-[2-(ethylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-6-yl]thiophene-2-carboximidamide);methanol?
The canonical SMILES for bis(N'-[4-[2-(ethylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-6-yl]thiophene-2-carboximidamide);methanol is CCNCCN1CCSc2ccc(/N=C(\N)c3cccs3)cc21.CCNCCN1CCSc2ccc(/N=C(\N)c3cccs3)cc21.CO.
What is the InChIKey of bis(N'-[4-[2-(ethylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-6-yl]thiophene-2-carboximidamide);methanol?
The InChIKey is GKYDMKKHWOOVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H22N4S2.CH4O/c2*1-2-19-7-8-21-9-11-23-15-6-5-13(12-14(15)21)20-17(18)16-4-3-10-22-16;1-2/h2*3-6,10,12,19H,2,7-9,11H2,1H3,(H2,18,20);2H,1H3.
What are the key properties of bis(N'-[4-[2-(ethylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-6-yl]thiophene-2-carboximidamide);methanol?
bis(N'-[4-[2-(ethylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-6-yl]thiophene-2-carboximidamide);methanol has a molecular weight of 725.09 g/mol, XLogP of 6.22, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N'-[4-[2-(ethylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-6-yl]thiophene-2-carboximidamide);methanol is sourced from PubChem (CID 158287401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).