[N'-(4-methoxy-2-methylphenyl)carbamimidoyl]sulfanylmethyl 2-methylpropanoate

C14H20N2O3S — CID 71209268

IUPAC[N'-(4-methoxy-2-methylphenyl)carbamimidoyl]sulfanylmethyl 2-methylpropanoate
SMILESCOc1ccc(/N=C(/N)SCOC(=O)C(C)C)c(C)c1
InChIInChI=1S/C14H20N2O3S/c1-9(2)13(17)19-8-20-14(15)16-12-6-5-11(18-4)7-10(12)3/h5-7,9H,8H2,1-4H3,(H2,15,16)
InChIKeyFFMXSXPBIOLDTP-UHFFFAOYSA-N
MW296.39 g/mol
LogP2.84
Rot. Bonds5

About [N'-(4-methoxy-2-methylphenyl)carbamimidoyl]sulfanylmethyl 2-methylpropanoate

[N'-(4-methoxy-2-methylphenyl)carbamimidoyl]sulfanylmethyl 2-methylpropanoate (PubChem CID 71209268) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is [N'-(4-methoxy-2-methylphenyl)carbamimidoyl]sulfanylmethyl 2-methylpropanoate.

Molecular Properties

Compound Name[N'-(4-methoxy-2-methylphenyl)carbamimidoyl]sulfanylmethyl 2-methylpropanoate
PubChem CID71209268
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name[N'-(4-methoxy-2-methylphenyl)carbamimidoyl]sulfanylmethyl 2-methylpropanoate
SMILESCOc1ccc(/N=C(/N)SCOC(=O)C(C)C)c(C)c1
InChIInChI=1S/C14H20N2O3S/c1-9(2)13(17)19-8-20-14(15)16-12-6-5-11(18-4)7-10(12)3/h5-7,9H,8H2,1-4H3,(H2,15,16)
InChIKeyFFMXSXPBIOLDTP-UHFFFAOYSA-N
XLogP2.84
TPSA73.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-methoxy-2-methylphenyl)-1-methylideneguanidine
CID 89470377
2,2,2-trifluoro-N-(4-methoxy-2-methylphenyl)ethanimidoyl chloride
CID 14972216
2-amino-1-(4-methoxy-2-methylphenyl)-4-methylpentan-1-one
CID 116553575
1-(5-methoxy-2-methylphenyl)ethanol
CID 84652412
S-[2,3-dihydroxy-3-(4-methoxy-2-methylphenyl)propyl] ethanethioate
CID 170821864
anisole;ethyl 2-methylpropanoate
CID 177064087
(2R)-1-(4-methoxy-2-methylphenyl)propan-2-ol
CID 97009148
N'-(4-methoxy-2-methylphenyl)-N,N-dimethylmethanimidamide
CID 25767
[(2S)-2-(6-methoxynaphthalen-2-yl)propyl] 2-methylpropanoate
CID 141195522
2-(4-methoxy-2-methylphenyl)sulfanylpropanoic acid
CID 82023699
1-(4-methoxy-2-methylphenyl)-3-methylbutan-1-one
CID 65313814
ethyl N-[2-cyano-3-(4-methoxy-2-methylphenyl)iminopropanoyl]carbamate
CID 54392282

Frequently Asked Questions

What is the IUPAC name of [N'-(4-methoxy-2-methylphenyl)carbamimidoyl]sulfanylmethyl 2-methylpropanoate?
The IUPAC name of [N'-(4-methoxy-2-methylphenyl)carbamimidoyl]sulfanylmethyl 2-methylpropanoate (CID 71209268) is [N'-(4-methoxy-2-methylphenyl)carbamimidoyl]sulfanylmethyl 2-methylpropanoate.
What is the SMILES notation for [N'-(4-methoxy-2-methylphenyl)carbamimidoyl]sulfanylmethyl 2-methylpropanoate?
The canonical SMILES for [N'-(4-methoxy-2-methylphenyl)carbamimidoyl]sulfanylmethyl 2-methylpropanoate is COc1ccc(/N=C(/N)SCOC(=O)C(C)C)c(C)c1.
What is the InChIKey of [N'-(4-methoxy-2-methylphenyl)carbamimidoyl]sulfanylmethyl 2-methylpropanoate?
The InChIKey is FFMXSXPBIOLDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-9(2)13(17)19-8-20-14(15)16-12-6-5-11(18-4)7-10(12)3/h5-7,9H,8H2,1-4H3,(H2,15,16).
What are the key properties of [N'-(4-methoxy-2-methylphenyl)carbamimidoyl]sulfanylmethyl 2-methylpropanoate?
[N'-(4-methoxy-2-methylphenyl)carbamimidoyl]sulfanylmethyl 2-methylpropanoate has a molecular weight of 296.39 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [N'-(4-methoxy-2-methylphenyl)carbamimidoyl]sulfanylmethyl 2-methylpropanoate is sourced from PubChem (CID 71209268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).