ethyl N'-[4-[(dimethylamino)methyl]-3-methoxyphenyl]carbamimidothioate

C13H21N3OS — CID 174381102

IUPACethyl N'-[4-[(dimethylamino)methyl]-3-methoxyphenyl]carbamimidothioate
SMILESCCS/C(N)=N\c1ccc(CN(C)C)c(OC)c1
InChIInChI=1S/C13H21N3OS/c1-5-18-13(14)15-11-7-6-10(9-16(2)3)12(8-11)17-4/h6-8H,5,9H2,1-4H3,(H2,14,15)
InChIKeyGFQAZUJZOCRZTB-UHFFFAOYSA-N
MW267.40 g/mol
LogP2.46
Rot. Bonds5

About ethyl N'-[4-[(dimethylamino)methyl]-3-methoxyphenyl]carbamimidothioate

ethyl N'-[4-[(dimethylamino)methyl]-3-methoxyphenyl]carbamimidothioate (PubChem CID 174381102) has the molecular formula C13H21N3OS and a molecular weight of 267.40 g/mol. Its IUPAC name is ethyl N'-[4-[(dimethylamino)methyl]-3-methoxyphenyl]carbamimidothioate.

Molecular Properties

Compound Nameethyl N'-[4-[(dimethylamino)methyl]-3-methoxyphenyl]carbamimidothioate
PubChem CID174381102
Molecular FormulaC13H21N3OS
Molecular Weight267.40 g/mol
Exact Mass267.14
IUPAC Nameethyl N'-[4-[(dimethylamino)methyl]-3-methoxyphenyl]carbamimidothioate
SMILESCCS/C(N)=N\c1ccc(CN(C)C)c(OC)c1
InChIInChI=1S/C13H21N3OS/c1-5-18-13(14)15-11-7-6-10(9-16(2)3)12(8-11)17-4/h6-8H,5,9H2,1-4H3,(H2,14,15)
InChIKeyGFQAZUJZOCRZTB-UHFFFAOYSA-N
XLogP2.46
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[4-[(dimethylamino)methyl]-3-methoxyphenyl]ethanol
CID 172604005
(4,5-dimethoxy-2-methylphenyl)methyl N'-(3,4-dimethylphenyl)carbamimidothioate
CID 8776679
1-(4-bromo-2-methoxyphenyl)-N,N-dimethylmethanamine
CID 117219351
2-[4-[[amino(hydrazinyl)methylidene]amino]-2-methoxyphenyl]acetic acid
CID 57225066
2-[[3-[(dimethylamino)methyl]-4-methoxyphenyl]methylideneamino]guanidine
CID 168592187
ethyl N'-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamimidothioate
CID 23218115
(4,5-dimethoxy-2-methylphenyl)methyl N'-[4-[(2R)-butan-2-yl]phenyl]carbamimidothioate
CID 8776065
[3-[(dimethylamino)methyl]-4-methoxyphenyl]methanamine;hydrochloride
CID 156589399
N'-(4-bromo-3-methoxyphenyl)propanimidamide
CID 82859122
2-(2,4-dichlorophenoxy)ethyl N'-(3,4-dimethylphenyl)carbamimidothioate
CID 8776664
2-[(dimethylamino)methyl]-5-methoxyaniline
CID 53407611
3-methoxy-4-[[methyl(pentan-3-yl)amino]methyl]aniline
CID 107208237

Frequently Asked Questions

What is the IUPAC name of ethyl N'-[4-[(dimethylamino)methyl]-3-methoxyphenyl]carbamimidothioate?
The IUPAC name of ethyl N'-[4-[(dimethylamino)methyl]-3-methoxyphenyl]carbamimidothioate (CID 174381102) is ethyl N'-[4-[(dimethylamino)methyl]-3-methoxyphenyl]carbamimidothioate.
What is the SMILES notation for ethyl N'-[4-[(dimethylamino)methyl]-3-methoxyphenyl]carbamimidothioate?
The canonical SMILES for ethyl N'-[4-[(dimethylamino)methyl]-3-methoxyphenyl]carbamimidothioate is CCS/C(N)=N\c1ccc(CN(C)C)c(OC)c1.
What is the InChIKey of ethyl N'-[4-[(dimethylamino)methyl]-3-methoxyphenyl]carbamimidothioate?
The InChIKey is GFQAZUJZOCRZTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS/c1-5-18-13(14)15-11-7-6-10(9-16(2)3)12(8-11)17-4/h6-8H,5,9H2,1-4H3,(H2,14,15).
What are the key properties of ethyl N'-[4-[(dimethylamino)methyl]-3-methoxyphenyl]carbamimidothioate?
ethyl N'-[4-[(dimethylamino)methyl]-3-methoxyphenyl]carbamimidothioate has a molecular weight of 267.40 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N'-[4-[(dimethylamino)methyl]-3-methoxyphenyl]carbamimidothioate is sourced from PubChem (CID 174381102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).