(4-carbamoylphenyl)methyl N'-(3,4-dimethylphenyl)carbamimidothioate;hydrochloride

C17H20ClN3OS — CID 71899863

IUPAC(4-carbamoylphenyl)methyl N'-(3,4-dimethylphenyl)carbamimidothioate;hydrochloride
SMILESCc1ccc(/N=C(\N)SCc2ccc(C(N)=O)cc2)cc1C.Cl
InChIInChI=1S/C17H19N3OS.ClH/c1-11-3-8-15(9-12(11)2)20-17(19)22-10-13-4-6-14(7-5-13)16(18)21;/h3-9H,10H2,1-2H3,(H2,18,21)(H2,19,20);1H
InChIKeyHZJJZUYZKPYLPH-UHFFFAOYSA-N
MW349.89 g/mol
LogP3.70
Rot. Bonds4

About (4-carbamoylphenyl)methyl N'-(3,4-dimethylphenyl)carbamimidothioate;hydrochloride

(4-carbamoylphenyl)methyl N'-(3,4-dimethylphenyl)carbamimidothioate;hydrochloride (PubChem CID 71899863) has the molecular formula C17H20ClN3OS and a molecular weight of 349.89 g/mol. Its IUPAC name is (4-carbamoylphenyl)methyl N'-(3,4-dimethylphenyl)carbamimidothioate;hydrochloride.

Molecular Properties

Compound Name(4-carbamoylphenyl)methyl N'-(3,4-dimethylphenyl)carbamimidothioate;hydrochloride
PubChem CID71899863
Molecular FormulaC17H20ClN3OS
Molecular Weight349.89 g/mol
Exact Mass349.10
IUPAC Name(4-carbamoylphenyl)methyl N'-(3,4-dimethylphenyl)carbamimidothioate;hydrochloride
SMILESCc1ccc(/N=C(\N)SCc2ccc(C(N)=O)cc2)cc1C.Cl
InChIInChI=1S/C17H19N3OS.ClH/c1-11-3-8-15(9-12(11)2)20-17(19)22-10-13-4-6-14(7-5-13)16(18)21;/h3-9H,10H2,1-2H3,(H2,18,21)(H2,19,20);1H
InChIKeyHZJJZUYZKPYLPH-UHFFFAOYSA-N
XLogP3.70
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.89
LogP ≤ 53.70
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-propan-2-ylphenyl)methyl N'-(3,4-dimethylphenyl)carbamimidothioate
CID 8776676
(4,5-dimethoxy-2-methylphenyl)methyl N'-(3,4-dimethylphenyl)carbamimidothioate
CID 8776679
methyl 4-[[N'-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamimidoyl]sulfanylmethyl]benzoate
CID 8902849
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl N'-(3,4-dimethylphenyl)carbamimidothioate
CID 8776645
(4-methylsulfanylphenyl)methyl N'-(3,5-dimethylphenyl)carbamimidothioate
CID 8775499
2-(4-methylphenoxy)ethyl N'-(3,4-dimethylphenyl)carbamimidothioate
CID 8776659
(4-cyanophenyl)methyl N'-(3,5-dimethylphenyl)carbamimidothioate
CID 8775450
benzyl N'-phenylcarbamimidothioate
CID 8774856
(4-propan-2-ylphenyl)methyl N'-(2,5-dimethylphenyl)carbamimidothioate
CID 8776207
[4-(hydroxymethyl)phenyl]methyl N'-(4-methoxyphenyl)carbamimidothioate
CID 110004688
2-(2,4-dichlorophenoxy)ethyl N'-(3,4-dimethylphenyl)carbamimidothioate
CID 8776664
S-[(3,4-dimethylphenyl)methyl] propanethioate
CID 150712595

Frequently Asked Questions

What is the IUPAC name of (4-carbamoylphenyl)methyl N'-(3,4-dimethylphenyl)carbamimidothioate;hydrochloride?
The IUPAC name of (4-carbamoylphenyl)methyl N'-(3,4-dimethylphenyl)carbamimidothioate;hydrochloride (CID 71899863) is (4-carbamoylphenyl)methyl N'-(3,4-dimethylphenyl)carbamimidothioate;hydrochloride.
What is the SMILES notation for (4-carbamoylphenyl)methyl N'-(3,4-dimethylphenyl)carbamimidothioate;hydrochloride?
The canonical SMILES for (4-carbamoylphenyl)methyl N'-(3,4-dimethylphenyl)carbamimidothioate;hydrochloride is Cc1ccc(/N=C(\N)SCc2ccc(C(N)=O)cc2)cc1C.Cl.
What is the InChIKey of (4-carbamoylphenyl)methyl N'-(3,4-dimethylphenyl)carbamimidothioate;hydrochloride?
The InChIKey is HZJJZUYZKPYLPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3OS.ClH/c1-11-3-8-15(9-12(11)2)20-17(19)22-10-13-4-6-14(7-5-13)16(18)21;/h3-9H,10H2,1-2H3,(H2,18,21)(H2,19,20);1H.
What are the key properties of (4-carbamoylphenyl)methyl N'-(3,4-dimethylphenyl)carbamimidothioate;hydrochloride?
(4-carbamoylphenyl)methyl N'-(3,4-dimethylphenyl)carbamimidothioate;hydrochloride has a molecular weight of 349.89 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carbamoylphenyl)methyl N'-(3,4-dimethylphenyl)carbamimidothioate;hydrochloride is sourced from PubChem (CID 71899863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).