(2-phenyl-1,3-thiazol-4-yl)methyl N'-aminocarbamimidothioate

C11H12N4S2 — CID 77060944

IUPAC(2-phenyl-1,3-thiazol-4-yl)methyl N'-aminocarbamimidothioate
SMILESNN=C(N)SCc1csc(-c2ccccc2)n1
InChIInChI=1S/C11H12N4S2/c12-11(15-13)17-7-9-6-16-10(14-9)8-4-2-1-3-5-8/h1-6H,7,13H2,(H2,12,15)
InChIKeyQVEFPLCZKYNDNT-UHFFFAOYSA-N
MW264.38 g/mol
LogP2.23
Rot. Bonds3

About (2-phenyl-1,3-thiazol-4-yl)methyl N'-aminocarbamimidothioate

(2-phenyl-1,3-thiazol-4-yl)methyl N'-aminocarbamimidothioate (PubChem CID 77060944) has the molecular formula C11H12N4S2 and a molecular weight of 264.38 g/mol. Its IUPAC name is (2-phenyl-1,3-thiazol-4-yl)methyl N'-aminocarbamimidothioate.

Molecular Properties

Compound Name(2-phenyl-1,3-thiazol-4-yl)methyl N'-aminocarbamimidothioate
PubChem CID77060944
Molecular FormulaC11H12N4S2
Molecular Weight264.38 g/mol
Exact Mass264.05
IUPAC Name(2-phenyl-1,3-thiazol-4-yl)methyl N'-aminocarbamimidothioate
SMILESNN=C(N)SCc1csc(-c2ccccc2)n1
InChIInChI=1S/C11H12N4S2/c12-11(15-13)17-7-9-6-16-10(14-9)8-4-2-1-3-5-8/h1-6H,7,13H2,(H2,12,15)
InChIKeyQVEFPLCZKYNDNT-UHFFFAOYSA-N
XLogP2.23
TPSA77.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.38
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(2-phenyl-1,3-thiazol-4-yl)methanamine;dihydrochloride
CID 13196628
4-ethyl-2-phenyl-1,3-thiazole
CID 5324799
ethane;4-ethyl-2-phenyl-1,3-thiazole
CID 91427044
4-ethyl-2-phenyl-1,3-thiazole;dihydrochloride
CID 118514483
3-methyl-5-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 2433072
2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]pyridin-3-amine
CID 43300567
1,1-diethyl-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine
CID 111038270
(2S)-2-amino-3-methyl-3-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]butanoic acid
CID 106443200
2-methyl-1-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111975161
1-tert-butyl-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 111038265
1-(2-phenyl-1,3-thiazol-4-yl)propan-2-ol
CID 115089425
1-[(2-phenyl-1,3-thiazol-4-yl)methyl]triazol-4-amine
CID 79530510

Frequently Asked Questions

What is the IUPAC name of (2-phenyl-1,3-thiazol-4-yl)methyl N'-aminocarbamimidothioate?
The IUPAC name of (2-phenyl-1,3-thiazol-4-yl)methyl N'-aminocarbamimidothioate (CID 77060944) is (2-phenyl-1,3-thiazol-4-yl)methyl N'-aminocarbamimidothioate.
What is the SMILES notation for (2-phenyl-1,3-thiazol-4-yl)methyl N'-aminocarbamimidothioate?
The canonical SMILES for (2-phenyl-1,3-thiazol-4-yl)methyl N'-aminocarbamimidothioate is NN=C(N)SCc1csc(-c2ccccc2)n1.
What is the InChIKey of (2-phenyl-1,3-thiazol-4-yl)methyl N'-aminocarbamimidothioate?
The InChIKey is QVEFPLCZKYNDNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4S2/c12-11(15-13)17-7-9-6-16-10(14-9)8-4-2-1-3-5-8/h1-6H,7,13H2,(H2,12,15).
What are the key properties of (2-phenyl-1,3-thiazol-4-yl)methyl N'-aminocarbamimidothioate?
(2-phenyl-1,3-thiazol-4-yl)methyl N'-aminocarbamimidothioate has a molecular weight of 264.38 g/mol, XLogP of 2.23, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenyl-1,3-thiazol-4-yl)methyl N'-aminocarbamimidothioate is sourced from PubChem (CID 77060944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).