benzyl N'-[(2-hydroxy-5-propan-2-ylphenyl)methylideneamino]carbamimidothioate

C18H21N3OS — CID 168611833

IUPACbenzyl N'-[(2-hydroxy-5-propan-2-ylphenyl)methylideneamino]carbamimidothioate
SMILESCC(C)c1ccc(O)c(C=NN=C(N)SCc2ccccc2)c1
InChIInChI=1S/C18H21N3OS/c1-13(2)15-8-9-17(22)16(10-15)11-20-21-18(19)23-12-14-6-4-3-5-7-14/h3-11,13,22H,12H2,1-2H3,(H2,19,21)
InChIKeyRMUJLWHDARLQRA-UHFFFAOYSA-N
MW327.45 g/mol
LogP4.10
Rot. Bonds5

About benzyl N'-[(2-hydroxy-5-propan-2-ylphenyl)methylideneamino]carbamimidothioate

benzyl N'-[(2-hydroxy-5-propan-2-ylphenyl)methylideneamino]carbamimidothioate (PubChem CID 168611833) has the molecular formula C18H21N3OS and a molecular weight of 327.45 g/mol. Its IUPAC name is benzyl N'-[(2-hydroxy-5-propan-2-ylphenyl)methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-[(2-hydroxy-5-propan-2-ylphenyl)methylideneamino]carbamimidothioate
PubChem CID168611833
Molecular FormulaC18H21N3OS
Molecular Weight327.45 g/mol
Exact Mass327.14
IUPAC Namebenzyl N'-[(2-hydroxy-5-propan-2-ylphenyl)methylideneamino]carbamimidothioate
SMILESCC(C)c1ccc(O)c(C=NN=C(N)SCc2ccccc2)c1
InChIInChI=1S/C18H21N3OS/c1-13(2)15-8-9-17(22)16(10-15)11-20-21-18(19)23-12-14-6-4-3-5-7-14/h3-11,13,22H,12H2,1-2H3,(H2,19,21)
InChIKeyRMUJLWHDARLQRA-UHFFFAOYSA-N
XLogP4.10
TPSA70.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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'-[(2-hydroxy-5-propan-2-ylphenyl)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-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 168600608
benzyl N'-[(2-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 172938914
benzyl N'-[(2-hydroxy-4,5-dimethylphenyl)methylideneamino]carbamimidothioate
CID 168611829
benzyl N'-[[2-(4-propan-2-ylphenoxy)phenyl]methylideneamino]carbamimidothioate
CID 168613638
benzyl N'-[(2,4-dichloro-5-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 168613276
benzyl N'-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamimidothioate
CID 168612069
benzyl N'-[(3,5-difluoro-2,4-dihydroxyphenyl)methylideneamino]carbamimidothioate
CID 168612501
benzyl N'-[(4-bromo-2-fluorophenyl)methylideneamino]carbamimidothioate
CID 168610956
benzyl N'-[[2-(2-methylphenyl)phenyl]methylideneamino]carbamimidothioate
CID 168611776
benzyl N'-[(2-chloro-4-phenylphenyl)methylideneamino]carbamimidothioate
CID 168612172
benzyl N'-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 168610989
benzyl N'-[[4-fluoro-2-(propan-2-yloxymethyl)phenyl]methylideneamino]carbamimidothioate
CID 168611686

Frequently Asked Questions

What is the IUPAC name of benzyl N'-[(2-hydroxy-5-propan-2-ylphenyl)methylideneamino]carbamimidothioate?
The IUPAC name of benzyl N'-[(2-hydroxy-5-propan-2-ylphenyl)methylideneamino]carbamimidothioate (CID 168611833) is benzyl N'-[(2-hydroxy-5-propan-2-ylphenyl)methylideneamino]carbamimidothioate.
What is the SMILES notation for benzyl N'-[(2-hydroxy-5-propan-2-ylphenyl)methylideneamino]carbamimidothioate?
The canonical SMILES for benzyl N'-[(2-hydroxy-5-propan-2-ylphenyl)methylideneamino]carbamimidothioate is CC(C)c1ccc(O)c(C=NN=C(N)SCc2ccccc2)c1.
What is the InChIKey of benzyl N'-[(2-hydroxy-5-propan-2-ylphenyl)methylideneamino]carbamimidothioate?
The InChIKey is RMUJLWHDARLQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3OS/c1-13(2)15-8-9-17(22)16(10-15)11-20-21-18(19)23-12-14-6-4-3-5-7-14/h3-11,13,22H,12H2,1-2H3,(H2,19,21).
What are the key properties of benzyl N'-[(2-hydroxy-5-propan-2-ylphenyl)methylideneamino]carbamimidothioate?
benzyl N'-[(2-hydroxy-5-propan-2-ylphenyl)methylideneamino]carbamimidothioate has a molecular weight of 327.45 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-[(2-hydroxy-5-propan-2-ylphenyl)methylideneamino]carbamimidothioate is sourced from PubChem (CID 168611833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).