(5Z)-7-bromo-N-butan-2-yl-4-chloro-2-[ethyl-bis(sulfanyl)-λ4-sulfanyl]-5-ethylidenequinazolin-6-imine

C16H21BrClN3S3 — CID 172596365

IUPAC(5Z)-7-bromo-N-butan-2-yl-4-chloro-2-[ethyl-bis(sulfanyl)-λ4-sulfanyl]-5-ethylidenequinazolin-6-imine
SMILESC/C=C1C(=N\C(C)CC)\C(Br)=Cc2nc(S(S)(S)CC)nc(Cl)c2\1
InChIInChI=1S/C16H21BrClN3S3/c1-5-9(4)19-14-10(6-2)13-12(8-11(14)17)20-16(21-15(13)18)24(22,23)7-3/h6,8-9,22-23H,5,7H2,1-4H3/b10-6-,19-14-
InChIKeyYQKJGEZZISIXNY-IKEDHZNGSA-N
MW466.92 g/mol
LogP6.40
Rot. Bonds4

About (5Z)-7-bromo-N-butan-2-yl-4-chloro-2-[ethyl-bis(sulfanyl)-λ4-sulfanyl]-5-ethylidenequinazolin-6-imine

(5Z)-7-bromo-N-butan-2-yl-4-chloro-2-[ethyl-bis(sulfanyl)-λ4-sulfanyl]-5-ethylidenequinazolin-6-imine (PubChem CID 172596365) has the molecular formula C16H21BrClN3S3 and a molecular weight of 466.92 g/mol. Its IUPAC name is (5Z)-7-bromo-N-butan-2-yl-4-chloro-2-[ethyl-bis(sulfanyl)-λ4-sulfanyl]-5-ethylidenequinazolin-6-imine.

Molecular Properties

Compound Name(5Z)-7-bromo-N-butan-2-yl-4-chloro-2-[ethyl-bis(sulfanyl)-λ4-sulfanyl]-5-ethylidenequinazolin-6-imine
PubChem CID172596365
Molecular FormulaC16H21BrClN3S3
Molecular Weight466.92 g/mol
Exact Mass464.98
IUPAC Name(5Z)-7-bromo-N-butan-2-yl-4-chloro-2-[ethyl-bis(sulfanyl)-λ4-sulfanyl]-5-ethylidenequinazolin-6-imine
SMILESC/C=C1C(=N\C(C)CC)\C(Br)=Cc2nc(S(S)(S)CC)nc(Cl)c2\1
InChIInChI=1S/C16H21BrClN3S3/c1-5-9(4)19-14-10(6-2)13-12(8-11(14)17)20-16(21-15(13)18)24(22,23)7-3/h6,8-9,22-23H,5,7H2,1-4H3/b10-6-,19-14-
InChIKeyYQKJGEZZISIXNY-IKEDHZNGSA-N
XLogP6.40
TPSA38.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.92
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-7-bromo-4-chloro-5-ethylidene-2-ethylsulfanyl-8-methyl-N-propan-2-ylquinazolin-6-imine
CID 172596027
(5Z)-7-bromo-N-butan-2-yl-2,4-dichloro-5-ethylidenequinazolin-6-imine
CID 172596050
(6-Bromo-1-chloro-3-ethylsulfanyl-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-5-yl)phosphane;ethane
CID 172596082
(5Z)-7-bromo-4-chloro-N-ethyl-5-ethylidene-6-iminoquinazolin-2-amine;2-methylpropane
CID 172596090
(5Z)-7-bromo-2,4-dichloro-N-(1-cyclopropylpropyl)-5-ethylidenequinazolin-6-imine;molecular hydrogen
CID 172596126
(5Z)-7-bromo-N-butan-2-yl-4-chloro-5-ethylidene-2-ethylsulfanyl-8-methylquinazolin-6-imine
CID 172596167
(5Z)-7-bromo-N-butan-2-yl-4-chloro-5-ethylidene-2-ethylsulfanylquinazolin-6-imine
CID 172596225
6-Bromo-1,3-dichloro-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazoline;ethane
CID 172596247
6-Bromo-1,3-dichloro-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazoline
CID 172596248
(5Z)-7-bromo-N-butan-2-yl-4-chloro-2-[ethyl-bis(sulfanyl)-lambda4-sulfanyl]-5-ethylidene-8-methylquinazolin-6-imine
CID 172596258
(5Z)-7-bromo-N-butan-2-yl-2,4-dichloro-5-ethylidene-8-methylquinazolin-6-imine
CID 172596270
(6-Bromo-1-chloro-5,8,9-trimethyl-8,9-dihydropyrido[3,2-f]quinazolin-3-yl)-ethyl-bis(sulfanyl)-lambda4-sulfane
CID 172596440

Frequently Asked Questions

What is the IUPAC name of (5Z)-7-bromo-N-butan-2-yl-4-chloro-2-[ethyl-bis(sulfanyl)-λ4-sulfanyl]-5-ethylidenequinazolin-6-imine?
The IUPAC name of (5Z)-7-bromo-N-butan-2-yl-4-chloro-2-[ethyl-bis(sulfanyl)-λ4-sulfanyl]-5-ethylidenequinazolin-6-imine (CID 172596365) is (5Z)-7-bromo-N-butan-2-yl-4-chloro-2-[ethyl-bis(sulfanyl)-λ4-sulfanyl]-5-ethylidenequinazolin-6-imine.
What is the SMILES notation for (5Z)-7-bromo-N-butan-2-yl-4-chloro-2-[ethyl-bis(sulfanyl)-λ4-sulfanyl]-5-ethylidenequinazolin-6-imine?
The canonical SMILES for (5Z)-7-bromo-N-butan-2-yl-4-chloro-2-[ethyl-bis(sulfanyl)-λ4-sulfanyl]-5-ethylidenequinazolin-6-imine is C/C=C1C(=N\C(C)CC)\C(Br)=Cc2nc(S(S)(S)CC)nc(Cl)c2\1.
What is the InChIKey of (5Z)-7-bromo-N-butan-2-yl-4-chloro-2-[ethyl-bis(sulfanyl)-λ4-sulfanyl]-5-ethylidenequinazolin-6-imine?
The InChIKey is YQKJGEZZISIXNY-IKEDHZNGSA-N. The full InChI is InChI=1S/C16H21BrClN3S3/c1-5-9(4)19-14-10(6-2)13-12(8-11(14)17)20-16(21-15(13)18)24(22,23)7-3/h6,8-9,22-23H,5,7H2,1-4H3/b10-6-,19-14-.
What are the key properties of (5Z)-7-bromo-N-butan-2-yl-4-chloro-2-[ethyl-bis(sulfanyl)-λ4-sulfanyl]-5-ethylidenequinazolin-6-imine?
(5Z)-7-bromo-N-butan-2-yl-4-chloro-2-[ethyl-bis(sulfanyl)-λ4-sulfanyl]-5-ethylidenequinazolin-6-imine has a molecular weight of 466.92 g/mol, XLogP of 6.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-7-bromo-N-butan-2-yl-4-chloro-2-[ethyl-bis(sulfanyl)-λ4-sulfanyl]-5-ethylidenequinazolin-6-imine is sourced from PubChem (CID 172596365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).