benzyl N'-(propan-2-ylideneamino)carbamimidothioate

C11H15N3S — CID 5385994

IUPACbenzyl N'-(propan-2-ylideneamino)carbamimidothioate
SMILESCC(C)=N/N=C(\N)SCc1ccccc1
InChIInChI=1S/C11H15N3S/c1-9(2)13-14-11(12)15-8-10-6-4-3-5-7-10/h3-7H,8H2,1-2H3,(H2,12,14)
InChIKeyZQZSCLVJHVILHH-UHFFFAOYSA-N
MW221.33 g/mol
LogP2.63
Rot. Bonds3

About benzyl N'-(propan-2-ylideneamino)carbamimidothioate

benzyl N'-(propan-2-ylideneamino)carbamimidothioate (PubChem CID 5385994) has the molecular formula C11H15N3S and a molecular weight of 221.33 g/mol. Its IUPAC name is benzyl N'-(propan-2-ylideneamino)carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-(propan-2-ylideneamino)carbamimidothioate
PubChem CID5385994
Molecular FormulaC11H15N3S
Molecular Weight221.33 g/mol
Exact Mass221.10
IUPAC Namebenzyl N'-(propan-2-ylideneamino)carbamimidothioate
SMILESCC(C)=N/N=C(\N)SCc1ccccc1
InChIInChI=1S/C11H15N3S/c1-9(2)13-14-11(12)15-8-10-6-4-3-5-7-10/h3-7H,8H2,1-2H3,(H2,12,14)
InChIKeyZQZSCLVJHVILHH-UHFFFAOYSA-N
XLogP2.63
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.33
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

benzyl N'-phenylcarbamimidothioate
CID 8774856
benzyl N'-(cyclooctylideneamino)carbamimidothioate
CID 11820965
benzyl N'-[(2-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 172938914
benzyl N'-[[2-(2-methylphenyl)phenyl]methylideneamino]carbamimidothioate
CID 168611776
[5-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-phenylmethoxyphenyl]boronic acid
CID 168613840
benzyl N'-[(2-hydroxy-4,5-dimethylphenyl)methylideneamino]carbamimidothioate
CID 168611829
benzyl N'-[(4-methoxy-2-methylphenyl)methylideneamino]carbamimidothioate
CID 168611160
benzyl N'-[(3,5-difluoro-2,4-dihydroxyphenyl)methylideneamino]carbamimidothioate
CID 168612501
benzyl N'-[(4-bromo-2,3-dimethylphenyl)methylideneamino]carbamimidothioate
CID 168613776
benzyl N'-[(2,6-difluoro-3-methylphenyl)methylideneamino]carbamimidothioate
CID 168611244
benzyl N'-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 168610989
benzyl N'-[(5-bromo-2-hydroxy-3,6-dimethylphenyl)methylideneamino]carbamimidothioate
CID 168611861

Frequently Asked Questions

What is the IUPAC name of benzyl N'-(propan-2-ylideneamino)carbamimidothioate?
The IUPAC name of benzyl N'-(propan-2-ylideneamino)carbamimidothioate (CID 5385994) is benzyl N'-(propan-2-ylideneamino)carbamimidothioate.
What is the SMILES notation for benzyl N'-(propan-2-ylideneamino)carbamimidothioate?
The canonical SMILES for benzyl N'-(propan-2-ylideneamino)carbamimidothioate is CC(C)=N/N=C(\N)SCc1ccccc1.
What is the InChIKey of benzyl N'-(propan-2-ylideneamino)carbamimidothioate?
The InChIKey is ZQZSCLVJHVILHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3S/c1-9(2)13-14-11(12)15-8-10-6-4-3-5-7-10/h3-7H,8H2,1-2H3,(H2,12,14).
What are the key properties of benzyl N'-(propan-2-ylideneamino)carbamimidothioate?
benzyl N'-(propan-2-ylideneamino)carbamimidothioate has a molecular weight of 221.33 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-(propan-2-ylideneamino)carbamimidothioate is sourced from PubChem (CID 5385994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).