methyl N'-phenyl-N-(propan-2-ylideneamino)carbamimidothioate

C11H15N3S — CID 4564730

IUPACmethyl N'-phenyl-N-(propan-2-ylideneamino)carbamimidothioate
SMILESCS/C(=N\c1ccccc1)NN=C(C)C
InChIInChI=1S/C11H15N3S/c1-9(2)13-14-11(15-3)12-10-7-5-4-6-8-10/h4-8H,1-3H3,(H,12,14)
InChIKeyIIRHVYKWCZNLQH-UHFFFAOYSA-N
MW221.33 g/mol
LogP3.02
Rot. Bonds2

About methyl N'-phenyl-N-(propan-2-ylideneamino)carbamimidothioate

methyl N'-phenyl-N-(propan-2-ylideneamino)carbamimidothioate (PubChem CID 4564730) has the molecular formula C11H15N3S and a molecular weight of 221.33 g/mol. Its IUPAC name is methyl N'-phenyl-N-(propan-2-ylideneamino)carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-phenyl-N-(propan-2-ylideneamino)carbamimidothioate
PubChem CID4564730
Molecular FormulaC11H15N3S
Molecular Weight221.33 g/mol
Exact Mass221.10
IUPAC Namemethyl N'-phenyl-N-(propan-2-ylideneamino)carbamimidothioate
SMILESCS/C(=N\c1ccccc1)NN=C(C)C
InChIInChI=1S/C11H15N3S/c1-9(2)13-14-11(15-3)12-10-7-5-4-6-8-10/h4-8H,1-3H3,(H,12,14)
InChIKeyIIRHVYKWCZNLQH-UHFFFAOYSA-N
XLogP3.02
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.33
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_L(1)', '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'}

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Related Compounds

[chloro(dimethyl)stannyl] N'-phenyl-N-(propan-2-ylideneamino)carbamimidothioate
CID 50921907
methyl N-(2-oxo-2-phenylacetyl)-N'-phenylcarbamimidothioate
CID 136680231
methyl N'-tert-butyl-N-(propan-2-ylideneamino)carbamimidothioate
CID 11138139
methyl N'-[4-(benzylamino)phenyl]-N-cyanocarbamimidothioate
CID 169361139
2-N,3-N-diphenylbutane-2,3-diimine;dihydrochloride
CID 172723144
ethane;methyl N-phenylbenzenecarboximidothioate
CID 90772274
[(E)-prop-1-enyl] N,N'-diphenylcarbamimidothioate
CID 6382718
N-amino-4-methylsulfanyl-N'-phenylbenzenecarboximidamide
CID 79206202
2-phenyl-1-[(E)-1-phenylethylideneamino]guanidine
CID 13451380
methyl N-cyano-N'-[4-[(2-phenoxyacetyl)amino]phenyl]carbamimidothioate
CID 169364117
methyl N-benzoyl-N'-(4-ethoxyphenyl)carbamimidothioate
CID 135408938
dimethylgallane;N,N'-diphenylethanimidamide
CID 173308791

Frequently Asked Questions

What is the IUPAC name of methyl N'-phenyl-N-(propan-2-ylideneamino)carbamimidothioate?
The IUPAC name of methyl N'-phenyl-N-(propan-2-ylideneamino)carbamimidothioate (CID 4564730) is methyl N'-phenyl-N-(propan-2-ylideneamino)carbamimidothioate.
What is the SMILES notation for methyl N'-phenyl-N-(propan-2-ylideneamino)carbamimidothioate?
The canonical SMILES for methyl N'-phenyl-N-(propan-2-ylideneamino)carbamimidothioate is CS/C(=N\c1ccccc1)NN=C(C)C.
What is the InChIKey of methyl N'-phenyl-N-(propan-2-ylideneamino)carbamimidothioate?
The InChIKey is IIRHVYKWCZNLQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3S/c1-9(2)13-14-11(15-3)12-10-7-5-4-6-8-10/h4-8H,1-3H3,(H,12,14).
What are the key properties of methyl N'-phenyl-N-(propan-2-ylideneamino)carbamimidothioate?
methyl N'-phenyl-N-(propan-2-ylideneamino)carbamimidothioate has a molecular weight of 221.33 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-phenyl-N-(propan-2-ylideneamino)carbamimidothioate is sourced from PubChem (CID 4564730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).