2-[(3-benzyl-1,3-thiazol-2-ylidene)carbamothioylamino]ethyl-dimethylazanium

C15H21N4S2+ — CID 9098391

IUPAC2-[(3-benzyl-1,3-thiazol-2-ylidene)carbamothioylamino]ethyl-dimethylazanium
SMILESC[NH+](C)CCNC(=S)N=c1sccn1Cc1ccccc1
InChIInChI=1S/C15H20N4S2/c1-18(2)9-8-16-14(20)17-15-19(10-11-21-15)12-13-6-4-3-5-7-13/h3-7,10-11H,8-9,12H2,1-2H3,(H,16,20)/p+1
InChIKeyQYSJKSIEUCYYNA-UHFFFAOYSA-O
MW321.50 g/mol
LogP0.52
Rot. Bonds5

About 2-[(3-benzyl-1,3-thiazol-2-ylidene)carbamothioylamino]ethyl-dimethylazanium

2-[(3-benzyl-1,3-thiazol-2-ylidene)carbamothioylamino]ethyl-dimethylazanium (PubChem CID 9098391) has the molecular formula C15H21N4S2+ and a molecular weight of 321.50 g/mol. Its IUPAC name is 2-[(3-benzyl-1,3-thiazol-2-ylidene)carbamothioylamino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[(3-benzyl-1,3-thiazol-2-ylidene)carbamothioylamino]ethyl-dimethylazanium
PubChem CID9098391
Molecular FormulaC15H21N4S2+
Molecular Weight321.50 g/mol
Exact Mass321.12
IUPAC Name2-[(3-benzyl-1,3-thiazol-2-ylidene)carbamothioylamino]ethyl-dimethylazanium
SMILESC[NH+](C)CCNC(=S)N=c1sccn1Cc1ccccc1
InChIInChI=1S/C15H20N4S2/c1-18(2)9-8-16-14(20)17-15-19(10-11-21-15)12-13-6-4-3-5-7-13/h3-7,10-11H,8-9,12H2,1-2H3,(H,16,20)/p+1
InChIKeyQYSJKSIEUCYYNA-UHFFFAOYSA-O
XLogP0.52
TPSA33.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.50
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(3-benzyl-1,3-thiazol-2-ylidene)-3-propan-2-ylthiourea
CID 9098389
1-[3-[(2-fluorophenyl)methyl]-1,3-thiazol-2-ylidene]-3-(3-methylsulfanylpropyl)thiourea
CID 9096846
methyl 4-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]carbamothioylamino]butanoate
CID 9054250
1-(2-methoxyethyl)-3-[3-(naphthalen-1-ylmethyl)-1,3-thiazol-2-ylidene]thiourea
CID 9098371
1-[3-[(2-fluorophenyl)methyl]-1,3-thiazol-2-ylidene]-3-(2-morpholin-4-ylethyl)thiourea
CID 9096831
(2S)-N-(3-benzyl-1,3-thiazol-2-ylidene)-1-methylsulfonylpyrrolidine-2-carboxamide
CID 32621992
(2R)-N-(3-benzyl-1,3-thiazol-2-ylidene)-1-methylsulfonylpyrrolidine-2-carboxamide
CID 32621990
N-(3-benzyl-1,3-thiazol-2-ylidene)-1-methylsulfonylpiperidine-4-carboxamide
CID 18209405
N-(3-benzyl-1,3-thiazol-2-ylidene)-3-methyl-1,2-oxazole-5-carboxamide
CID 38272852
(1Z)-1-[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]-3-cyclopropylthiourea
CID 42913202
dimethyl-[2-(phenylcarbamothioylamino)ethyl]azanium
CID 4745810
N-(3-benzyl-1,3-thiazol-2-ylidene)-2-phenyl-1,3-thiazole-4-carboxamide
CID 18293281

Frequently Asked Questions

What is the IUPAC name of 2-[(3-benzyl-1,3-thiazol-2-ylidene)carbamothioylamino]ethyl-dimethylazanium?
The IUPAC name of 2-[(3-benzyl-1,3-thiazol-2-ylidene)carbamothioylamino]ethyl-dimethylazanium (CID 9098391) is 2-[(3-benzyl-1,3-thiazol-2-ylidene)carbamothioylamino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[(3-benzyl-1,3-thiazol-2-ylidene)carbamothioylamino]ethyl-dimethylazanium?
The canonical SMILES for 2-[(3-benzyl-1,3-thiazol-2-ylidene)carbamothioylamino]ethyl-dimethylazanium is C[NH+](C)CCNC(=S)N=c1sccn1Cc1ccccc1.
What is the InChIKey of 2-[(3-benzyl-1,3-thiazol-2-ylidene)carbamothioylamino]ethyl-dimethylazanium?
The InChIKey is QYSJKSIEUCYYNA-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H20N4S2/c1-18(2)9-8-16-14(20)17-15-19(10-11-21-15)12-13-6-4-3-5-7-13/h3-7,10-11H,8-9,12H2,1-2H3,(H,16,20)/p+1.
What are the key properties of 2-[(3-benzyl-1,3-thiazol-2-ylidene)carbamothioylamino]ethyl-dimethylazanium?
2-[(3-benzyl-1,3-thiazol-2-ylidene)carbamothioylamino]ethyl-dimethylazanium has a molecular weight of 321.50 g/mol, XLogP of 0.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-benzyl-1,3-thiazol-2-ylidene)carbamothioylamino]ethyl-dimethylazanium is sourced from PubChem (CID 9098391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).