(2,4,6-trimethylphenyl)methyl N'-aminocarbamimidothioate;hydrochloride

C11H18ClN3S — CID 163452310

IUPAC(2,4,6-trimethylphenyl)methyl N'-aminocarbamimidothioate;hydrochloride
SMILESCc1cc(C)c(CSC(N)=NN)c(C)c1.Cl
InChIInChI=1S/C11H17N3S.ClH/c1-7-4-8(2)10(9(3)5-7)6-15-11(12)14-13;/h4-5H,6,13H2,1-3H3,(H2,12,14);1H
InChIKeyBHPGSKSDZKZJIP-UHFFFAOYSA-N
MW259.81 g/mol
LogP2.46
Rot. Bonds2

About (2,4,6-trimethylphenyl)methyl N'-aminocarbamimidothioate;hydrochloride

(2,4,6-trimethylphenyl)methyl N'-aminocarbamimidothioate;hydrochloride (PubChem CID 163452310) has the molecular formula C11H18ClN3S and a molecular weight of 259.81 g/mol. Its IUPAC name is (2,4,6-trimethylphenyl)methyl N'-aminocarbamimidothioate;hydrochloride.

Molecular Properties

Compound Name(2,4,6-trimethylphenyl)methyl N'-aminocarbamimidothioate;hydrochloride
PubChem CID163452310
Molecular FormulaC11H18ClN3S
Molecular Weight259.81 g/mol
Exact Mass259.09
IUPAC Name(2,4,6-trimethylphenyl)methyl N'-aminocarbamimidothioate;hydrochloride
SMILESCc1cc(C)c(CSC(N)=NN)c(C)c1.Cl
InChIInChI=1S/C11H17N3S.ClH/c1-7-4-8(2)10(9(3)5-7)6-15-11(12)14-13;/h4-5H,6,13H2,1-3H3,(H2,12,14);1H
InChIKeyBHPGSKSDZKZJIP-UHFFFAOYSA-N
XLogP2.46
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.81
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-fluoro-2-methylphenyl)methyl N'-aminocarbamimidothioate
CID 114349704
(4-tert-butyl-2,6-dimethylphenyl)methyl N'-(3-methylphenyl)carbamimidothioate
CID 8776569
(4-tert-butyl-2,6-dimethylphenyl)methyl N'-benzylcarbamimidothioate
CID 8776119
(2-chloro-7-methylquinolin-3-yl)methyl N'-aminocarbamimidothioate
CID 77060694
(4-tert-butyl-2,6-dimethylphenyl)methyl N'-[(2S)-1-methoxypropan-2-yl]carbamimidothioate
CID 8775883
[amino-[[3-[[amino(azaniumylidene)methyl]sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]methylidene]azanium
CID 3808179
pyrimidin-2-ylmethyl N'-aminocarbamimidothioate
CID 77060677
2-[(2,4,6-trimethylphenyl)methylsulfanyl]propan-1-amine
CID 66219102
2-[(2,4,6-trimethylphenyl)methylsulfanyl]propan-1-ol
CID 115659543
N'-amino-2-(2,4,6-trimethylphenoxy)ethanimidamide
CID 116820383
ethane;(2,4,6-trimethylphenyl)methanol
CID 143599991
(4-methylsulfanylphenyl)methyl N'-(3,5-dimethylphenyl)carbamimidothioate
CID 8775499

Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethylphenyl)methyl N'-aminocarbamimidothioate;hydrochloride?
The IUPAC name of (2,4,6-trimethylphenyl)methyl N'-aminocarbamimidothioate;hydrochloride (CID 163452310) is (2,4,6-trimethylphenyl)methyl N'-aminocarbamimidothioate;hydrochloride.
What is the SMILES notation for (2,4,6-trimethylphenyl)methyl N'-aminocarbamimidothioate;hydrochloride?
The canonical SMILES for (2,4,6-trimethylphenyl)methyl N'-aminocarbamimidothioate;hydrochloride is Cc1cc(C)c(CSC(N)=NN)c(C)c1.Cl.
What is the InChIKey of (2,4,6-trimethylphenyl)methyl N'-aminocarbamimidothioate;hydrochloride?
The InChIKey is BHPGSKSDZKZJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3S.ClH/c1-7-4-8(2)10(9(3)5-7)6-15-11(12)14-13;/h4-5H,6,13H2,1-3H3,(H2,12,14);1H.
What are the key properties of (2,4,6-trimethylphenyl)methyl N'-aminocarbamimidothioate;hydrochloride?
(2,4,6-trimethylphenyl)methyl N'-aminocarbamimidothioate;hydrochloride has a molecular weight of 259.81 g/mol, XLogP of 2.46, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trimethylphenyl)methyl N'-aminocarbamimidothioate;hydrochloride is sourced from PubChem (CID 163452310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).