benzyl N'-[[5-bromo-2-[2-(1,3-dioxolan-2-yl)ethoxy]phenyl]methylideneamino]carbamimidothioate

C20H22BrN3O3S — CID 168612890

IUPACbenzyl N'-[[5-bromo-2-[2-(1,3-dioxolan-2-yl)ethoxy]phenyl]methylideneamino]carbamimidothioate
SMILESNC(=NN=Cc1cc(Br)ccc1OCCC1OCCO1)SCc1ccccc1
InChIInChI=1S/C20H22BrN3O3S/c21-17-6-7-18(25-9-8-19-26-10-11-27-19)16(12-17)13-23-24-20(22)28-14-15-4-2-1-3-5-15/h1-7,12-13,19H,8-11,14H2,(H2,22,24)
InChIKeySNFMQUYMQHOZOE-UHFFFAOYSA-N
MW464.39 g/mol
LogP4.17
Rot. Bonds8

About benzyl N'-[[5-bromo-2-[2-(1,3-dioxolan-2-yl)ethoxy]phenyl]methylideneamino]carbamimidothioate

benzyl N'-[[5-bromo-2-[2-(1,3-dioxolan-2-yl)ethoxy]phenyl]methylideneamino]carbamimidothioate (PubChem CID 168612890) has the molecular formula C20H22BrN3O3S and a molecular weight of 464.39 g/mol. Its IUPAC name is benzyl N'-[[5-bromo-2-[2-(1,3-dioxolan-2-yl)ethoxy]phenyl]methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-[[5-bromo-2-[2-(1,3-dioxolan-2-yl)ethoxy]phenyl]methylideneamino]carbamimidothioate
PubChem CID168612890
Molecular FormulaC20H22BrN3O3S
Molecular Weight464.39 g/mol
Exact Mass463.06
IUPAC Namebenzyl N'-[[5-bromo-2-[2-(1,3-dioxolan-2-yl)ethoxy]phenyl]methylideneamino]carbamimidothioate
SMILESNC(=NN=Cc1cc(Br)ccc1OCCC1OCCO1)SCc1ccccc1
InChIInChI=1S/C20H22BrN3O3S/c21-17-6-7-18(25-9-8-19-26-10-11-27-19)16(12-17)13-23-24-20(22)28-14-15-4-2-1-3-5-15/h1-7,12-13,19H,8-11,14H2,(H2,22,24)
InChIKeySNFMQUYMQHOZOE-UHFFFAOYSA-N
XLogP4.17
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.39
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze benzyl N'-[[5-bromo-2-[2-(1,3-dioxolan-2-yl)ethoxy]phenyl]methylideneamino]carbamimidothioate 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

benzyl N'-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]carbamimidothioate
CID 168612630
benzyl N'-[[2-[2-(1,3-dioxolan-2-yl)ethoxy]-3-methoxyphenyl]methylideneamino]carbamimidothioate
CID 168612866
benzyl N'-[(5-bromo-2-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 168600608
benzyl N'-[(4-bromo-2-fluorophenyl)methylideneamino]carbamimidothioate
CID 168610956
2-[[5-bromo-2-(1,3-dioxolan-2-ylmethoxy)phenyl]methylideneamino]guanidine
CID 168590749
benzyl N'-[[5-bromo-2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]carbamimidothioate
CID 168613022
2-[(E)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]guanidine
CID 16728610
benzyl N'-[(2-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 172938914
benzyl N'-[[5-chloro-2-[(2-methylphenyl)methoxy]phenyl]methylideneamino]carbamimidothioate
CID 168612269
benzyl N'-[(2-methoxy-5-phenylmethoxyphenyl)methylideneamino]carbamimidothioate
CID 168613115
benzyl N'-[[5-chloro-2-[(3,4-difluorophenyl)methoxy]phenyl]methylideneamino]carbamimidothioate
CID 168611611
benzyl N'-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]carbamimidothioate
CID 168612660

Frequently Asked Questions

What is the IUPAC name of benzyl N'-[[5-bromo-2-[2-(1,3-dioxolan-2-yl)ethoxy]phenyl]methylideneamino]carbamimidothioate?
The IUPAC name of benzyl N'-[[5-bromo-2-[2-(1,3-dioxolan-2-yl)ethoxy]phenyl]methylideneamino]carbamimidothioate (CID 168612890) is benzyl N'-[[5-bromo-2-[2-(1,3-dioxolan-2-yl)ethoxy]phenyl]methylideneamino]carbamimidothioate.
What is the SMILES notation for benzyl N'-[[5-bromo-2-[2-(1,3-dioxolan-2-yl)ethoxy]phenyl]methylideneamino]carbamimidothioate?
The canonical SMILES for benzyl N'-[[5-bromo-2-[2-(1,3-dioxolan-2-yl)ethoxy]phenyl]methylideneamino]carbamimidothioate is NC(=NN=Cc1cc(Br)ccc1OCCC1OCCO1)SCc1ccccc1.
What is the InChIKey of benzyl N'-[[5-bromo-2-[2-(1,3-dioxolan-2-yl)ethoxy]phenyl]methylideneamino]carbamimidothioate?
The InChIKey is SNFMQUYMQHOZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O3S/c21-17-6-7-18(25-9-8-19-26-10-11-27-19)16(12-17)13-23-24-20(22)28-14-15-4-2-1-3-5-15/h1-7,12-13,19H,8-11,14H2,(H2,22,24).
What are the key properties of benzyl N'-[[5-bromo-2-[2-(1,3-dioxolan-2-yl)ethoxy]phenyl]methylideneamino]carbamimidothioate?
benzyl N'-[[5-bromo-2-[2-(1,3-dioxolan-2-yl)ethoxy]phenyl]methylideneamino]carbamimidothioate has a molecular weight of 464.39 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-[[5-bromo-2-[2-(1,3-dioxolan-2-yl)ethoxy]phenyl]methylideneamino]carbamimidothioate is sourced from PubChem (CID 168612890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).