methyl N'-(4-methylsulfanylphenyl)carbamimidothioate

C9H12N2S2 — CID 130017977

IUPACmethyl N'-(4-methylsulfanylphenyl)carbamimidothioate
SMILESCS/C(N)=N\c1ccc(SC)cc1
InChIInChI=1S/C9H12N2S2/c1-12-8-5-3-7(4-6-8)11-9(10)13-2/h3-6H,1-2H3,(H2,10,11)
InChIKeyVNQQTFNSERTRPP-UHFFFAOYSA-N
MW212.34 g/mol
LogP2.72
Rot. Bonds2

About methyl N'-(4-methylsulfanylphenyl)carbamimidothioate

methyl N'-(4-methylsulfanylphenyl)carbamimidothioate (PubChem CID 130017977) has the molecular formula C9H12N2S2 and a molecular weight of 212.34 g/mol. Its IUPAC name is methyl N'-(4-methylsulfanylphenyl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-(4-methylsulfanylphenyl)carbamimidothioate
PubChem CID130017977
Molecular FormulaC9H12N2S2
Molecular Weight212.34 g/mol
Exact Mass212.04
IUPAC Namemethyl N'-(4-methylsulfanylphenyl)carbamimidothioate
SMILESCS/C(N)=N\c1ccc(SC)cc1
InChIInChI=1S/C9H12N2S2/c1-12-8-5-3-7(4-6-8)11-9(10)13-2/h3-6H,1-2H3,(H2,10,11)
InChIKeyVNQQTFNSERTRPP-UHFFFAOYSA-N
XLogP2.72
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.34
LogP ≤ 52.72
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'}

Analyze methyl N'-(4-methylsulfanylphenyl)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

methyl N'-(4-nitrophenyl)carbamimidothioate;hydroiodide
CID 22100069
methyl N'-[4-fluoro-3-(trifluoromethyl)phenyl]carbamimidothioate
CID 143864607
N'-(4-methylsulfanylphenyl)pyridine-2-carboximidamide
CID 59700907
2-methyl-1-(4-methylsulfanylphenyl)guanidine
CID 62380340
1,4-bis(methylsulfanyl)benzene;methanol
CID 143321779
N'-(4-methylsulfanylphenyl)pyridine-3-carboximidamide
CID 59700958
(4-methylsulfanylphenyl) 4-(diaminomethylideneamino)benzoate
CID 3061392
(4-methylsulfanylphenyl)methyl N'-(3,5-dimethylphenyl)carbamimidothioate
CID 8775499
methyl N'-(1-benzothiophen-5-yl)carbamimidothioate
CID 76849240
N'-[N'-(4-methylsulfanylphenyl)carbamimidoyl]piperidine-1-carboximidamide;hydrochloride
CID 141426691
(4-methylsulfanylphenyl)-phenyldiazene
CID 23247472
3-[[amino(methylsulfanyl)methylidene]amino]-5-hydroxybenzoic acid
CID 10878855

Frequently Asked Questions

What is the IUPAC name of methyl N'-(4-methylsulfanylphenyl)carbamimidothioate?
The IUPAC name of methyl N'-(4-methylsulfanylphenyl)carbamimidothioate (CID 130017977) is methyl N'-(4-methylsulfanylphenyl)carbamimidothioate.
What is the SMILES notation for methyl N'-(4-methylsulfanylphenyl)carbamimidothioate?
The canonical SMILES for methyl N'-(4-methylsulfanylphenyl)carbamimidothioate is CS/C(N)=N\c1ccc(SC)cc1.
What is the InChIKey of methyl N'-(4-methylsulfanylphenyl)carbamimidothioate?
The InChIKey is VNQQTFNSERTRPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2S2/c1-12-8-5-3-7(4-6-8)11-9(10)13-2/h3-6H,1-2H3,(H2,10,11).
What are the key properties of methyl N'-(4-methylsulfanylphenyl)carbamimidothioate?
methyl N'-(4-methylsulfanylphenyl)carbamimidothioate has a molecular weight of 212.34 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-(4-methylsulfanylphenyl)carbamimidothioate is sourced from PubChem (CID 130017977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).