(2-methylphenyl)methyl N'-(2-methoxyphenyl)carbamimidothioate

C16H18N2OS — CID 8776504

IUPAC(2-methylphenyl)methyl N'-(2-methoxyphenyl)carbamimidothioate
SMILESCOc1ccccc1/N=C(\N)SCc1ccccc1C
InChIInChI=1S/C16H18N2OS/c1-12-7-3-4-8-13(12)11-20-16(17)18-14-9-5-6-10-15(14)19-2/h3-10H,11H2,1-2H3,(H2,17,18)
InChIKeyYQQMZDVIJFUIRL-UHFFFAOYSA-N
MW286.40 g/mol
LogP3.88
Rot. Bonds4

About (2-methylphenyl)methyl N'-(2-methoxyphenyl)carbamimidothioate

(2-methylphenyl)methyl N'-(2-methoxyphenyl)carbamimidothioate (PubChem CID 8776504) has the molecular formula C16H18N2OS and a molecular weight of 286.40 g/mol. Its IUPAC name is (2-methylphenyl)methyl N'-(2-methoxyphenyl)carbamimidothioate.

Molecular Properties

Compound Name(2-methylphenyl)methyl N'-(2-methoxyphenyl)carbamimidothioate
PubChem CID8776504
Molecular FormulaC16H18N2OS
Molecular Weight286.40 g/mol
Exact Mass286.11
IUPAC Name(2-methylphenyl)methyl N'-(2-methoxyphenyl)carbamimidothioate
SMILESCOc1ccccc1/N=C(\N)SCc1ccccc1C
InChIInChI=1S/C16H18N2OS/c1-12-7-3-4-8-13(12)11-20-16(17)18-14-9-5-6-10-15(14)19-2/h3-10H,11H2,1-2H3,(H2,17,18)
InChIKeyYQQMZDVIJFUIRL-UHFFFAOYSA-N
XLogP3.88
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 53.88
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

(2-bromophenyl)methyl N'-(2-methoxyphenyl)carbamimidothioate
CID 8776508
(2,4-dichlorophenyl)methyl N'-(2-methoxyphenyl)carbamimidothioate
CID 8776469
(4,5-dimethoxy-2-methylphenyl)methyl N'-[2-(trifluoromethyl)phenyl]carbamimidothioate
CID 8775208
2-(3-methylphenoxy)ethyl N'-(2-methoxyphenyl)carbamimidothioate
CID 8776496
(2-methoxyphenyl)methyl N-(diaminomethylidene)carbamimidothioate
CID 83082788
(4,5-dimethoxy-2-methylphenyl)methyl N'-(3,4-dimethylphenyl)carbamimidothioate
CID 8776679
(2-methoxyphenyl)methyl N'-[[(2S)-oxolan-2-yl]methyl]carbamimidothioate
CID 8775602
(4,5-dimethoxy-2-methylphenyl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate
CID 8775720
[2-(2-methoxyphenyl)acetyl] 2-(2-methylphenyl)acetate
CID 57251946
(6-fluoroquinolin-8-yl)methyl N'-[(2-methoxyphenyl)methyl]carbamimidothioate;hydrochloride
CID 71897158
2-[(2-methoxyphenyl)methoxy]-1,3-dimethylbenzene
CID 70895147
2-(2-methoxyphenyl)-N'-propylethanimidamide
CID 62049614

Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl)methyl N'-(2-methoxyphenyl)carbamimidothioate?
The IUPAC name of (2-methylphenyl)methyl N'-(2-methoxyphenyl)carbamimidothioate (CID 8776504) is (2-methylphenyl)methyl N'-(2-methoxyphenyl)carbamimidothioate.
What is the SMILES notation for (2-methylphenyl)methyl N'-(2-methoxyphenyl)carbamimidothioate?
The canonical SMILES for (2-methylphenyl)methyl N'-(2-methoxyphenyl)carbamimidothioate is COc1ccccc1/N=C(\N)SCc1ccccc1C.
What is the InChIKey of (2-methylphenyl)methyl N'-(2-methoxyphenyl)carbamimidothioate?
The InChIKey is YQQMZDVIJFUIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2OS/c1-12-7-3-4-8-13(12)11-20-16(17)18-14-9-5-6-10-15(14)19-2/h3-10H,11H2,1-2H3,(H2,17,18).
What are the key properties of (2-methylphenyl)methyl N'-(2-methoxyphenyl)carbamimidothioate?
(2-methylphenyl)methyl N'-(2-methoxyphenyl)carbamimidothioate has a molecular weight of 286.40 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl)methyl N'-(2-methoxyphenyl)carbamimidothioate is sourced from PubChem (CID 8776504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).