methyl N-amino-N-(1,3-benzothiazol-2-yl)carbamate

C9H9N3O2S — CID 77174878

IUPACmethyl N-amino-N-(1,3-benzothiazol-2-yl)carbamate
SMILESCOC(=O)N(N)c1nc2ccccc2s1
InChIInChI=1S/C9H9N3O2S/c1-14-9(13)12(10)8-11-6-4-2-3-5-7(6)15-8/h2-5H,10H2,1H3
InChIKeyGITYQLRRZVJMEO-UHFFFAOYSA-N
MW223.26 g/mol
LogP1.74
Rot. Bonds1

About methyl N-amino-N-(1,3-benzothiazol-2-yl)carbamate

methyl N-amino-N-(1,3-benzothiazol-2-yl)carbamate (PubChem CID 77174878) has the molecular formula C9H9N3O2S and a molecular weight of 223.26 g/mol. Its IUPAC name is methyl N-amino-N-(1,3-benzothiazol-2-yl)carbamate.

Molecular Properties

Compound Namemethyl N-amino-N-(1,3-benzothiazol-2-yl)carbamate
PubChem CID77174878
Molecular FormulaC9H9N3O2S
Molecular Weight223.26 g/mol
Exact Mass223.04
IUPAC Namemethyl N-amino-N-(1,3-benzothiazol-2-yl)carbamate
SMILESCOC(=O)N(N)c1nc2ccccc2s1
InChIInChI=1S/C9H9N3O2S/c1-14-9(13)12(10)8-11-6-4-2-3-5-7(6)15-8/h2-5H,10H2,1H3
InChIKeyGITYQLRRZVJMEO-UHFFFAOYSA-N
XLogP1.74
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.26
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[1,3-benzothiazol-2-yl(methyl)amino]-N-methoxy-N-methylacetamide
CID 90605517
methyl 2-[1,3-benzothiazol-2-yl(ethyl)amino]acetate
CID 62006139
methyl 2-(1,3-benzothiazol-2-yl)-2-hydroxyacetate
CID 45077460
ethyl 2-[1,3-benzothiazol-2-yl(ethyl)amino]acetate
CID 62004564
N-tert-butyl-N-methyl-1,3-benzothiazol-2-amine
CID 168757730
1-(1,3-benzothiazol-2-yl)-1-phenylurea;dihydrochloride
CID 175170156
3-[1,3-benzothiazol-2-yl(propan-2-yl)amino]propanoic acid
CID 60829716
N-(1,3-benzothiazol-2-yl)-N-(methylamino)formamide
CID 54033905
methyl (2S)-2-(1,3-benzothiazol-2-ylamino)propanoate
CID 6991162
2-methyl-1,3-benzothiazole;urea
CID 161197769
methyl (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoate
CID 7034825
trans-(1S,2S)-N-(1,3-benzothiazol-2-yl)-N,2-dimethylcyclopropane-1-carboxamide
CID 34248200

Frequently Asked Questions

What is the IUPAC name of methyl N-amino-N-(1,3-benzothiazol-2-yl)carbamate?
The IUPAC name of methyl N-amino-N-(1,3-benzothiazol-2-yl)carbamate (CID 77174878) is methyl N-amino-N-(1,3-benzothiazol-2-yl)carbamate.
What is the SMILES notation for methyl N-amino-N-(1,3-benzothiazol-2-yl)carbamate?
The canonical SMILES for methyl N-amino-N-(1,3-benzothiazol-2-yl)carbamate is COC(=O)N(N)c1nc2ccccc2s1.
What is the InChIKey of methyl N-amino-N-(1,3-benzothiazol-2-yl)carbamate?
The InChIKey is GITYQLRRZVJMEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O2S/c1-14-9(13)12(10)8-11-6-4-2-3-5-7(6)15-8/h2-5H,10H2,1H3.
What are the key properties of methyl N-amino-N-(1,3-benzothiazol-2-yl)carbamate?
methyl N-amino-N-(1,3-benzothiazol-2-yl)carbamate has a molecular weight of 223.26 g/mol, XLogP of 1.74, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-amino-N-(1,3-benzothiazol-2-yl)carbamate is sourced from PubChem (CID 77174878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).