4-(1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-5-yl)benzenethiol

C18H18N4OS — CID 137161099

IUPAC4-(1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-5-yl)benzenethiol
SMILES[H]/N=C(\C)N1/C(=N/[H])CN=C(c2ccc(S)cc2)c2cc(OC)ccc21
InChIInChI=1S/C18H18N4OS/c1-11(19)22-16-8-5-13(23-2)9-15(16)18(21-10-17(22)20)12-3-6-14(24)7-4-12/h3-9,19-20,24H,10H2,1-2H3/b19-11+,20-17+
InChIKeyWTWCPYMTBOAYHK-HPCQEULDSA-N
MW338.44 g/mol
LogP3.62
Rot. Bonds2

About 4-(1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-5-yl)benzenethiol

4-(1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-5-yl)benzenethiol (PubChem CID 137161099) has the molecular formula C18H18N4OS and a molecular weight of 338.44 g/mol. Its IUPAC name is 4-(1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-5-yl)benzenethiol.

Molecular Properties

Compound Name4-(1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-5-yl)benzenethiol
PubChem CID137161099
Molecular FormulaC18H18N4OS
Molecular Weight338.44 g/mol
Exact Mass338.12
IUPAC Name4-(1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-5-yl)benzenethiol
SMILES[H]/N=C(\C)N1/C(=N/[H])CN=C(c2ccc(S)cc2)c2cc(OC)ccc21
InChIInChI=1S/C18H18N4OS/c1-11(19)22-16-8-5-13(23-2)9-15(16)18(21-10-17(22)20)12-3-6-14(24)7-4-12/h3-9,19-20,24H,10H2,1-2H3/b19-11+,20-17+
InChIKeyWTWCPYMTBOAYHK-HPCQEULDSA-N
XLogP3.62
TPSA72.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-[4-(4-boranylphenyl)sulfanylphenyl]-1-ethanimidoyl-7-methoxy-3H-1,4-benzodiazepin-2-imine
CID 144547625
N-ethylacetamide;methyl 2-[[1-ethanimidoyl-2-imino-5-(4-methoxyphenyl)-3H-1,4-benzodiazepin-7-yl]oxy]acetate
CID 144853761
[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3H-1,4-benzodiazepin-7-yl]boronic acid
CID 162724491
5-(4-chlorophenyl)-1-ethanimidoyl-7-[3-(trimethyl-λ4-sulfanyl)phenyl]-3H-1,4-benzodiazepin-2-imine
CID 144853430
[2-[[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3H-1,4-benzodiazepin-7-yl]oxymethyl]phenyl]methanamine;N-ethylacetamide
CID 144545974
N-[2-[2-[2-[2-[2-[2-[[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3H-1,4-benzodiazepin-7-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-hydroxybenzamide
CID 144853127
N-(2-acetamidoethyl)-3-(2-cyclopentyl-2-hydroxypropoxy)benzamide;4-(1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-5-yl)phenol;formic acid
CID 144547113
[5-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3H-1,4-benzodiazepin-7-yl]-2-fluorophenyl]boronic acid;N-ethylacetamide
CID 162724468
N-[4-[[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3H-1,4-benzodiazepin-7-yl]oxy]butyl]formamide;ethane;N-ethylformamide;trimethyl-(4-methylphenyl)-λ4-sulfane
CID 144853228
8-chloro-1-hydroxy-6-(4-methoxyphenyl)-3,4-dihydro-1,5-benzodiazocin-2-imine
CID 12569424
7-methoxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 58983041
2-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]-N-ethylacetamide;ethane
CID 145272207

Frequently Asked Questions

What is the IUPAC name of 4-(1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-5-yl)benzenethiol?
The IUPAC name of 4-(1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-5-yl)benzenethiol (CID 137161099) is 4-(1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-5-yl)benzenethiol.
What is the SMILES notation for 4-(1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-5-yl)benzenethiol?
The canonical SMILES for 4-(1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-5-yl)benzenethiol is [H]/N=C(\C)N1/C(=N/[H])CN=C(c2ccc(S)cc2)c2cc(OC)ccc21.
What is the InChIKey of 4-(1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-5-yl)benzenethiol?
The InChIKey is WTWCPYMTBOAYHK-HPCQEULDSA-N. The full InChI is InChI=1S/C18H18N4OS/c1-11(19)22-16-8-5-13(23-2)9-15(16)18(21-10-17(22)20)12-3-6-14(24)7-4-12/h3-9,19-20,24H,10H2,1-2H3/b19-11+,20-17+.
What are the key properties of 4-(1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-5-yl)benzenethiol?
4-(1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-5-yl)benzenethiol has a molecular weight of 338.44 g/mol, XLogP of 3.62, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-5-yl)benzenethiol is sourced from PubChem (CID 137161099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).