benzyl N'-[(3-bromo-4-prop-2-ynoxyphenyl)methylideneamino]carbamimidothioate

C18H16BrN3OS — CID 168612390

IUPACbenzyl N'-[(3-bromo-4-prop-2-ynoxyphenyl)methylideneamino]carbamimidothioate
SMILESC#CCOc1ccc(C=NN=C(N)SCc2ccccc2)cc1Br
InChIInChI=1S/C18H16BrN3OS/c1-2-10-23-17-9-8-15(11-16(17)19)12-21-22-18(20)24-13-14-6-4-3-5-7-14/h1,3-9,11-12H,10,13H2,(H2,20,22)
InChIKeyJLLZZIIWVXVSTD-UHFFFAOYSA-N
MW402.32 g/mol
LogP4.04
Rot. Bonds6

About benzyl N'-[(3-bromo-4-prop-2-ynoxyphenyl)methylideneamino]carbamimidothioate

benzyl N'-[(3-bromo-4-prop-2-ynoxyphenyl)methylideneamino]carbamimidothioate (PubChem CID 168612390) has the molecular formula C18H16BrN3OS and a molecular weight of 402.32 g/mol. Its IUPAC name is benzyl N'-[(3-bromo-4-prop-2-ynoxyphenyl)methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-[(3-bromo-4-prop-2-ynoxyphenyl)methylideneamino]carbamimidothioate
PubChem CID168612390
Molecular FormulaC18H16BrN3OS
Molecular Weight402.32 g/mol
Exact Mass401.02
IUPAC Namebenzyl N'-[(3-bromo-4-prop-2-ynoxyphenyl)methylideneamino]carbamimidothioate
SMILESC#CCOc1ccc(C=NN=C(N)SCc2ccccc2)cc1Br
InChIInChI=1S/C18H16BrN3OS/c1-2-10-23-17-9-8-15(11-16(17)19)12-21-22-18(20)24-13-14-6-4-3-5-7-14/h1,3-9,11-12H,10,13H2,(H2,20,22)
InChIKeyJLLZZIIWVXVSTD-UHFFFAOYSA-N
XLogP4.04
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.32
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl N'-[(3-bromo-4-chlorophenyl)methylideneamino]carbamimidothioate
CID 168610994
benzyl N'-[[3-[(2-bromophenoxy)methyl]-4-methoxyphenyl]methylideneamino]carbamimidothioate
CID 168611953
benzyl N'-[(3-ethoxy-4-methoxyphenyl)methylideneamino]carbamimidothioate
CID 168610950
benzyl N'-[(3-bromo-4-chloro-5-fluorophenyl)methylideneamino]carbamimidothioate
CID 168613311
[5-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-phenylmethoxyphenyl]boronic acid
CID 168613840
benzyl N'-[[4-[(2-chlorophenyl)methoxy]-3-fluorophenyl]methylideneamino]carbamimidothioate
CID 168611608
benzyl N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]carbamimidothioate
CID 168611723
benzyl N'-[[4-(difluoromethoxy)-3-fluorophenyl]methylideneamino]carbamimidothioate
CID 168611306
benzyl N'-[[3-(cyanomethyl)-4-methoxyphenyl]methylideneamino]carbamimidothioate
CID 168613195
benzyl N'-[[3-(3-cyanopropoxy)-4-methoxyphenyl]methylideneamino]carbamimidothioate
CID 168612568
benzyl N'-[[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]methylideneamino]carbamimidothioate
CID 168611922
benzyl N'-[[3-methoxy-4-(3-phenylprop-2-enoxy)phenyl]methylideneamino]carbamimidothioate
CID 168612715

Frequently Asked Questions

What is the IUPAC name of benzyl N'-[(3-bromo-4-prop-2-ynoxyphenyl)methylideneamino]carbamimidothioate?
The IUPAC name of benzyl N'-[(3-bromo-4-prop-2-ynoxyphenyl)methylideneamino]carbamimidothioate (CID 168612390) is benzyl N'-[(3-bromo-4-prop-2-ynoxyphenyl)methylideneamino]carbamimidothioate.
What is the SMILES notation for benzyl N'-[(3-bromo-4-prop-2-ynoxyphenyl)methylideneamino]carbamimidothioate?
The canonical SMILES for benzyl N'-[(3-bromo-4-prop-2-ynoxyphenyl)methylideneamino]carbamimidothioate is C#CCOc1ccc(C=NN=C(N)SCc2ccccc2)cc1Br.
What is the InChIKey of benzyl N'-[(3-bromo-4-prop-2-ynoxyphenyl)methylideneamino]carbamimidothioate?
The InChIKey is JLLZZIIWVXVSTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3OS/c1-2-10-23-17-9-8-15(11-16(17)19)12-21-22-18(20)24-13-14-6-4-3-5-7-14/h1,3-9,11-12H,10,13H2,(H2,20,22).
What are the key properties of benzyl N'-[(3-bromo-4-prop-2-ynoxyphenyl)methylideneamino]carbamimidothioate?
benzyl N'-[(3-bromo-4-prop-2-ynoxyphenyl)methylideneamino]carbamimidothioate has a molecular weight of 402.32 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-[(3-bromo-4-prop-2-ynoxyphenyl)methylideneamino]carbamimidothioate is sourced from PubChem (CID 168612390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).