1-methyl-1-nitroso-3-(1,3-thiazol-2-yl)urea;dihydrochloride

C5H8Cl2N4O2S — CID 174438670

IUPAC1-methyl-1-nitroso-3-(1,3-thiazol-2-yl)urea;dihydrochloride
SMILESCN(N=O)C(=O)Nc1nccs1.Cl.Cl
InChIInChI=1S/C5H6N4O2S.2ClH/c1-9(8-11)5(10)7-4-6-2-3-12-4;;/h2-3H,1H3,(H,6,7,10);2*1H
InChIKeyGBJMLGJWVFQODT-UHFFFAOYSA-N
MW259.12 g/mol
LogP2.13
Rot. Bonds2

About 1-methyl-1-nitroso-3-(1,3-thiazol-2-yl)urea;dihydrochloride

1-methyl-1-nitroso-3-(1,3-thiazol-2-yl)urea;dihydrochloride (PubChem CID 174438670) has the molecular formula C5H8Cl2N4O2S and a molecular weight of 259.12 g/mol. Its IUPAC name is 1-methyl-1-nitroso-3-(1,3-thiazol-2-yl)urea;dihydrochloride.

Molecular Properties

Compound Name1-methyl-1-nitroso-3-(1,3-thiazol-2-yl)urea;dihydrochloride
PubChem CID174438670
Molecular FormulaC5H8Cl2N4O2S
Molecular Weight259.12 g/mol
Exact Mass257.97
IUPAC Name1-methyl-1-nitroso-3-(1,3-thiazol-2-yl)urea;dihydrochloride
SMILESCN(N=O)C(=O)Nc1nccs1.Cl.Cl
InChIInChI=1S/C5H6N4O2S.2ClH/c1-9(8-11)5(10)7-4-6-2-3-12-4;;/h2-3H,1H3,(H,6,7,10);2*1H
InChIKeyGBJMLGJWVFQODT-UHFFFAOYSA-N
XLogP2.13
TPSA74.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.12
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 115603490
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CID 34880183
2-[methyl(1,3-thiazol-2-ylcarbamoyl)amino]propanoic acid
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CID 131176329
1,3-thiazol-2-ylurea;hydrochloride
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1-benzyl-1-methyl-3-(1,3-thiazol-2-yl)urea
CID 127514333
1-ethyl-1,3-bis(1,3-thiazol-2-yl)urea
CID 139636454
1-(2-hydroxy-3-methoxypropyl)-1-methyl-3-(1,3-thiazol-2-yl)urea
CID 86827257
2-bromo-2-methyl-N-(1,3-thiazol-2-yl)propanamide
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CID 168719847
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CID 43649283

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-nitroso-3-(1,3-thiazol-2-yl)urea;dihydrochloride?
The IUPAC name of 1-methyl-1-nitroso-3-(1,3-thiazol-2-yl)urea;dihydrochloride (CID 174438670) is 1-methyl-1-nitroso-3-(1,3-thiazol-2-yl)urea;dihydrochloride.
What is the SMILES notation for 1-methyl-1-nitroso-3-(1,3-thiazol-2-yl)urea;dihydrochloride?
The canonical SMILES for 1-methyl-1-nitroso-3-(1,3-thiazol-2-yl)urea;dihydrochloride is CN(N=O)C(=O)Nc1nccs1.Cl.Cl.
What is the InChIKey of 1-methyl-1-nitroso-3-(1,3-thiazol-2-yl)urea;dihydrochloride?
The InChIKey is GBJMLGJWVFQODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N4O2S.2ClH/c1-9(8-11)5(10)7-4-6-2-3-12-4;;/h2-3H,1H3,(H,6,7,10);2*1H.
What are the key properties of 1-methyl-1-nitroso-3-(1,3-thiazol-2-yl)urea;dihydrochloride?
1-methyl-1-nitroso-3-(1,3-thiazol-2-yl)urea;dihydrochloride has a molecular weight of 259.12 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-nitroso-3-(1,3-thiazol-2-yl)urea;dihydrochloride is sourced from PubChem (CID 174438670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).