[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] carbamimidothioate;hydrochloride

C12H13ClN4OS2 — CID 171150561

IUPAC[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] carbamimidothioate;hydrochloride
SMILESCl.[H]/N=C(\N)SCC(=O)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C12H12N4OS2.ClH/c13-11(14)18-7-10(17)16-12-15-9(6-19-12)8-4-2-1-3-5-8;/h1-6H,7H2,(H3,13,14)(H,15,16,17);1H
InChIKeyVEMBTMYBUOGPMA-UHFFFAOYSA-N
MW328.85 g/mol
LogP2.80
Rot. Bonds4

About [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] carbamimidothioate;hydrochloride

[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] carbamimidothioate;hydrochloride (PubChem CID 171150561) has the molecular formula C12H13ClN4OS2 and a molecular weight of 328.85 g/mol. Its IUPAC name is [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] carbamimidothioate;hydrochloride.

Molecular Properties

Compound Name[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] carbamimidothioate;hydrochloride
PubChem CID171150561
Molecular FormulaC12H13ClN4OS2
Molecular Weight328.85 g/mol
Exact Mass328.02
IUPAC Name[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] carbamimidothioate;hydrochloride
SMILESCl.[H]/N=C(\N)SCC(=O)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C12H12N4OS2.ClH/c13-11(14)18-7-10(17)16-12-15-9(6-19-12)8-4-2-1-3-5-8;/h1-6H,7H2,(H3,13,14)(H,15,16,17);1H
InChIKeyVEMBTMYBUOGPMA-UHFFFAOYSA-N
XLogP2.80
TPSA91.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.85
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

(2R)-2-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylpropanoic acid
CID 2341123
S-[2-[[4-(4-benzylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] ethanethioate
CID 16949174
4-oxo-4-[(4-phenyl-1,3-thiazol-2-yl)amino]butanoic acid
CID 804919
[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 4-methylpiperidine-1-carbodithioate
CID 27666282
N-(4-phenyl-1,3-thiazol-2-yl)-2-pyridin-2-ylsulfanylacetamide
CID 1426864
1,3-bis(4-phenyl-1,3-thiazol-2-yl)urea
CID 13089293
N-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-2-phenoxyacetamide
CID 28861376
2-(4-chlorophenyl)sulfanyl-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]acetamide
CID 19203551
[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 2-(2-hydroxyphenoxy)acetate
CID 23761371
3-phenyl-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 840341
2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 7295352
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 3971135

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] carbamimidothioate;hydrochloride?
The IUPAC name of [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] carbamimidothioate;hydrochloride (CID 171150561) is [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] carbamimidothioate;hydrochloride.
What is the SMILES notation for [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] carbamimidothioate;hydrochloride?
The canonical SMILES for [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] carbamimidothioate;hydrochloride is Cl.[H]/N=C(\N)SCC(=O)Nc1nc(-c2ccccc2)cs1.
What is the InChIKey of [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] carbamimidothioate;hydrochloride?
The InChIKey is VEMBTMYBUOGPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4OS2.ClH/c13-11(14)18-7-10(17)16-12-15-9(6-19-12)8-4-2-1-3-5-8;/h1-6H,7H2,(H3,13,14)(H,15,16,17);1H.
What are the key properties of [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] carbamimidothioate;hydrochloride?
[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] carbamimidothioate;hydrochloride has a molecular weight of 328.85 g/mol, XLogP of 2.80, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] carbamimidothioate;hydrochloride is sourced from PubChem (CID 171150561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).