methyl 3-methylbenzenecarboximidothioate

C9H11NS — CID 58503711

IUPACmethyl 3-methylbenzenecarboximidothioate
SMILES[H]/N=C(\SC)c1cccc(C)c1
InChIInChI=1S/C9H11NS/c1-7-4-3-5-8(6-7)9(10)11-2/h3-6,10H,1-2H3/b10-9-
InChIKeyVHZYYJMYFDPICX-KTKRTIGZSA-N
MW165.26 g/mol
LogP2.68
Rot. Bonds1

About methyl 3-methylbenzenecarboximidothioate

methyl 3-methylbenzenecarboximidothioate (PubChem CID 58503711) has the molecular formula C9H11NS and a molecular weight of 165.26 g/mol. Its IUPAC name is methyl 3-methylbenzenecarboximidothioate.

Molecular Properties

Compound Namemethyl 3-methylbenzenecarboximidothioate
PubChem CID58503711
Molecular FormulaC9H11NS
Molecular Weight165.26 g/mol
Exact Mass165.06
IUPAC Namemethyl 3-methylbenzenecarboximidothioate
SMILES[H]/N=C(\SC)c1cccc(C)c1
InChIInChI=1S/C9H11NS/c1-7-4-3-5-8(6-7)9(10)11-2/h3-6,10H,1-2H3/b10-9-
InChIKeyVHZYYJMYFDPICX-KTKRTIGZSA-N
XLogP2.68
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.26
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl 3-methylbenzenecarboximidothioate 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

(2-oxoethanimidoyl) 3-methylbenzenecarboximidothioate
CID 178139231
N-amino-N,3-dimethylbenzenecarboximidamide;ethane
CID 143051619
N-ethyl-N,3-dimethylbenzenecarboximidamide
CID 175721191
1,2-bis(3-methylphenyl)ethene-1,2-dithiol
CID 76563900
bis(3-methylphenyl)methanone
CID 17848
S-methylsulfanyl 3-methylbenzenecarbothioate
CID 87155089
(Z)-3-imino-1-(3-methylphenyl)prop-1-en-1-amine
CID 145049021
3-imino-1-(3-methylphenyl)prop-1-en-1-amine
CID 148702605
3-methylbenzoic acid
CID 7418
(3-methylbenzoyl)azanium
CID 153183849
2-(3-methylbenzenecarboximidoyl)benzene-1,4-diamine
CID 155482417
(E)-1-(3-methylphenyl)-N-[(E)-1-(3-methylphenyl)ethylideneamino]ethanimine
CID 138967495

Frequently Asked Questions

What is the IUPAC name of methyl 3-methylbenzenecarboximidothioate?
The IUPAC name of methyl 3-methylbenzenecarboximidothioate (CID 58503711) is methyl 3-methylbenzenecarboximidothioate.
What is the SMILES notation for methyl 3-methylbenzenecarboximidothioate?
The canonical SMILES for methyl 3-methylbenzenecarboximidothioate is [H]/N=C(\SC)c1cccc(C)c1.
What is the InChIKey of methyl 3-methylbenzenecarboximidothioate?
The InChIKey is VHZYYJMYFDPICX-KTKRTIGZSA-N. The full InChI is InChI=1S/C9H11NS/c1-7-4-3-5-8(6-7)9(10)11-2/h3-6,10H,1-2H3/b10-9-.
What are the key properties of methyl 3-methylbenzenecarboximidothioate?
methyl 3-methylbenzenecarboximidothioate has a molecular weight of 165.26 g/mol, XLogP of 2.68, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methylbenzenecarboximidothioate is sourced from PubChem (CID 58503711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).