[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] carbamimidothioate

C12H17N3OS — CID 36521631

IUPAC[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] carbamimidothioate
SMILES[H]/N=C(\N)SCC(=O)N(C)Cc1ccc(C)cc1
InChIInChI=1S/C12H17N3OS/c1-9-3-5-10(6-4-9)7-15(2)11(16)8-17-12(13)14/h3-6H,7-8H2,1-2H3,(H3,13,14)
InChIKeyRYZIUTRKBOJNGD-UHFFFAOYSA-N
MW251.36 g/mol
LogP1.58
Rot. Bonds4

About [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] carbamimidothioate

[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] carbamimidothioate (PubChem CID 36521631) has the molecular formula C12H17N3OS and a molecular weight of 251.36 g/mol. Its IUPAC name is [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] carbamimidothioate.

Molecular Properties

Compound Name[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] carbamimidothioate
PubChem CID36521631
Molecular FormulaC12H17N3OS
Molecular Weight251.36 g/mol
Exact Mass251.11
IUPAC Name[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] carbamimidothioate
SMILES[H]/N=C(\N)SCC(=O)N(C)Cc1ccc(C)cc1
InChIInChI=1S/C12H17N3OS/c1-9-3-5-10(6-4-9)7-15(2)11(16)8-17-12(13)14/h3-6H,7-8H2,1-2H3,(H3,13,14)
InChIKeyRYZIUTRKBOJNGD-UHFFFAOYSA-N
XLogP1.58
TPSA70.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.36
LogP ≤ 51.58
H-Bond Donors ≤ 52
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-methylphenyl)methyl carbamimidothioate;hydrochloride
CID 12526770
(2R)-2-amino-3-[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]sulfanylpropanoic acid
CID 61141383
2-chloro-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 2450177
N-[(4-methoxyphenyl)methyl]-N-methyl-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 50874829
3-amino-N-benzyl-3-imino-N-methylpropanamide
CID 99990430
[2-[benzyl(methyl)amino]-2-oxoethyl] N'-aminocarbamimidothioate
CID 77060647
2-amino-4-[methyl-[(4-methylphenyl)methyl]amino]-4-oxobutanoic acid
CID 115181103
2-[4-(2-carbamimidoylsulfanylethyl)phenyl]ethyl N,N-dimethylcarbamimidothioate
CID 169053113
2-[4-(aminomethyl)triazol-1-yl]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 62054458
N-methyl-4-[[methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]methyl]benzamide
CID 38748417
N-methyl-N-[(4-methylphenyl)methyl]butanimidamide
CID 63175757
2-(2-aminoethoxy)-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 79463095

Frequently Asked Questions

What is the IUPAC name of [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] carbamimidothioate?
The IUPAC name of [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] carbamimidothioate (CID 36521631) is [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] carbamimidothioate.
What is the SMILES notation for [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] carbamimidothioate?
The canonical SMILES for [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] carbamimidothioate is [H]/N=C(\N)SCC(=O)N(C)Cc1ccc(C)cc1.
What is the InChIKey of [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] carbamimidothioate?
The InChIKey is RYZIUTRKBOJNGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS/c1-9-3-5-10(6-4-9)7-15(2)11(16)8-17-12(13)14/h3-6H,7-8H2,1-2H3,(H3,13,14).
What are the key properties of [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] carbamimidothioate?
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] carbamimidothioate has a molecular weight of 251.36 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] carbamimidothioate is sourced from PubChem (CID 36521631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).