(4-methylsulfanylphenyl)methyl N'-(3,5-dimethylphenyl)carbamimidothioate

C17H20N2S2 — CID 8775499

IUPAC(4-methylsulfanylphenyl)methyl N'-(3,5-dimethylphenyl)carbamimidothioate
SMILESCSc1ccc(CS/C(N)=N/c2cc(C)cc(C)c2)cc1
InChIInChI=1S/C17H20N2S2/c1-12-8-13(2)10-15(9-12)19-17(18)21-11-14-4-6-16(20-3)7-5-14/h4-10H,11H2,1-3H3,(H2,18,19)
InChIKeyJZTDXRFHGIBYSK-UHFFFAOYSA-N
MW316.50 g/mol
LogP4.90
Rot. Bonds4

About (4-methylsulfanylphenyl)methyl N'-(3,5-dimethylphenyl)carbamimidothioate

(4-methylsulfanylphenyl)methyl N'-(3,5-dimethylphenyl)carbamimidothioate (PubChem CID 8775499) has the molecular formula C17H20N2S2 and a molecular weight of 316.50 g/mol. Its IUPAC name is (4-methylsulfanylphenyl)methyl N'-(3,5-dimethylphenyl)carbamimidothioate.

Molecular Properties

Compound Name(4-methylsulfanylphenyl)methyl N'-(3,5-dimethylphenyl)carbamimidothioate
PubChem CID8775499
Molecular FormulaC17H20N2S2
Molecular Weight316.50 g/mol
Exact Mass316.11
IUPAC Name(4-methylsulfanylphenyl)methyl N'-(3,5-dimethylphenyl)carbamimidothioate
SMILESCSc1ccc(CS/C(N)=N/c2cc(C)cc(C)c2)cc1
InChIInChI=1S/C17H20N2S2/c1-12-8-13(2)10-15(9-12)19-17(18)21-11-14-4-6-16(20-3)7-5-14/h4-10H,11H2,1-3H3,(H2,18,19)
InChIKeyJZTDXRFHGIBYSK-UHFFFAOYSA-N
XLogP4.90
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.50
LogP ≤ 54.90
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'}

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Related Compounds

(4-cyanophenyl)methyl N'-(3,5-dimethylphenyl)carbamimidothioate
CID 8775450
2-methylpropyl N'-(3,5-dimethylphenyl)carbamimidothioate
CID 8775455
(4-methylsulfanylphenyl)methyl N'-[(2S)-1-methoxypropan-2-yl]carbamimidothioate
CID 8775875
benzyl N'-phenylcarbamimidothioate
CID 8774856
(4-propan-2-ylphenyl)methyl N'-(3,4-dimethylphenyl)carbamimidothioate
CID 8776676
methyl N'-(4-methylsulfanylphenyl)carbamimidothioate
CID 130017977
(4-carbamoylphenyl)methyl N'-(3,4-dimethylphenyl)carbamimidothioate;hydrochloride
CID 71899863
S-[(4-methylsulfanylphenyl)methyl] ethanethioate
CID 130358219
(4-tert-butyl-2,6-dimethylphenyl)methyl N'-(3-methylphenyl)carbamimidothioate
CID 8776569
(7,8-dimethyl-2-oxochromen-4-yl)methyl N'-(3,5-dimethylphenyl)carbamimidothioate
CID 8775472
[4-(hydroxymethyl)phenyl]methyl N'-(4-methoxyphenyl)carbamimidothioate
CID 110004688
(4-methylsulfanylphenyl)methyl N'-[[(2R)-oxolan-2-yl]methyl]carbamimidothioate
CID 8775607

Frequently Asked Questions

What is the IUPAC name of (4-methylsulfanylphenyl)methyl N'-(3,5-dimethylphenyl)carbamimidothioate?
The IUPAC name of (4-methylsulfanylphenyl)methyl N'-(3,5-dimethylphenyl)carbamimidothioate (CID 8775499) is (4-methylsulfanylphenyl)methyl N'-(3,5-dimethylphenyl)carbamimidothioate.
What is the SMILES notation for (4-methylsulfanylphenyl)methyl N'-(3,5-dimethylphenyl)carbamimidothioate?
The canonical SMILES for (4-methylsulfanylphenyl)methyl N'-(3,5-dimethylphenyl)carbamimidothioate is CSc1ccc(CS/C(N)=N/c2cc(C)cc(C)c2)cc1.
What is the InChIKey of (4-methylsulfanylphenyl)methyl N'-(3,5-dimethylphenyl)carbamimidothioate?
The InChIKey is JZTDXRFHGIBYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2S2/c1-12-8-13(2)10-15(9-12)19-17(18)21-11-14-4-6-16(20-3)7-5-14/h4-10H,11H2,1-3H3,(H2,18,19).
What are the key properties of (4-methylsulfanylphenyl)methyl N'-(3,5-dimethylphenyl)carbamimidothioate?
(4-methylsulfanylphenyl)methyl N'-(3,5-dimethylphenyl)carbamimidothioate has a molecular weight of 316.50 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfanylphenyl)methyl N'-(3,5-dimethylphenyl)carbamimidothioate is sourced from PubChem (CID 8775499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).