N-(cyclobutylmethyl)-2-methyl-6-nitro-1,3-benzothiazol-5-amine

C13H15N3O2S — CID 43450544

IUPACN-(cyclobutylmethyl)-2-methyl-6-nitro-1,3-benzothiazol-5-amine
SMILESCc1nc2cc(NCC3CCC3)c([N+](=O)[O-])cc2s1
InChIInChI=1S/C13H15N3O2S/c1-8-15-11-5-10(14-7-9-3-2-4-9)12(16(17)18)6-13(11)19-8/h5-6,9,14H,2-4,7H2,1H3
InChIKeyCSBCMVFKONFBKU-UHFFFAOYSA-N
MW277.35 g/mol
LogP3.72
Rot. Bonds4

About N-(cyclobutylmethyl)-2-methyl-6-nitro-1,3-benzothiazol-5-amine

N-(cyclobutylmethyl)-2-methyl-6-nitro-1,3-benzothiazol-5-amine (PubChem CID 43450544) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is N-(cyclobutylmethyl)-2-methyl-6-nitro-1,3-benzothiazol-5-amine.

Molecular Properties

Compound NameN-(cyclobutylmethyl)-2-methyl-6-nitro-1,3-benzothiazol-5-amine
PubChem CID43450544
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC NameN-(cyclobutylmethyl)-2-methyl-6-nitro-1,3-benzothiazol-5-amine
SMILESCc1nc2cc(NCC3CCC3)c([N+](=O)[O-])cc2s1
InChIInChI=1S/C13H15N3O2S/c1-8-15-11-5-10(14-7-9-3-2-4-9)12(16(17)18)6-13(11)19-8/h5-6,9,14H,2-4,7H2,1H3
InChIKeyCSBCMVFKONFBKU-UHFFFAOYSA-N
XLogP3.72
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-6-nitro-N-(thiolan-2-ylmethyl)-1,3-benzothiazol-5-amine
CID 80584256
N-(2-methoxy-2-methylpropyl)-2-methyl-6-nitro-1,3-benzothiazol-5-amine
CID 104762503
2-methyl-6-nitro-N-(2-propan-2-yloxyethyl)-1,3-benzothiazol-5-amine
CID 104762364
6-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]hexan-1-ol
CID 107849026
N,N-dimethyl-2-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]acetamide
CID 43450549
2-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]ethyl carbamate
CID 83203397
N-ethyl-2-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]acetamide
CID 43566420
2-methyl-N-(1-methylpiperidin-4-yl)-6-nitro-1,3-benzothiazol-5-amine
CID 43450558
4-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]cyclohexan-1-ol
CID 43450492
2-methyl-N-[(1-methylimidazol-2-yl)methyl]-6-nitro-1,3-benzothiazol-5-amine
CID 63295749
2-methyl-6-nitro-N-(2-prop-2-ynylsulfanylethyl)-1,3-benzothiazol-5-amine
CID 106430695
methyl 2-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]propanoate
CID 43515123

Frequently Asked Questions

What is the IUPAC name of N-(cyclobutylmethyl)-2-methyl-6-nitro-1,3-benzothiazol-5-amine?
The IUPAC name of N-(cyclobutylmethyl)-2-methyl-6-nitro-1,3-benzothiazol-5-amine (CID 43450544) is N-(cyclobutylmethyl)-2-methyl-6-nitro-1,3-benzothiazol-5-amine.
What is the SMILES notation for N-(cyclobutylmethyl)-2-methyl-6-nitro-1,3-benzothiazol-5-amine?
The canonical SMILES for N-(cyclobutylmethyl)-2-methyl-6-nitro-1,3-benzothiazol-5-amine is Cc1nc2cc(NCC3CCC3)c([N+](=O)[O-])cc2s1.
What is the InChIKey of N-(cyclobutylmethyl)-2-methyl-6-nitro-1,3-benzothiazol-5-amine?
The InChIKey is CSBCMVFKONFBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-8-15-11-5-10(14-7-9-3-2-4-9)12(16(17)18)6-13(11)19-8/h5-6,9,14H,2-4,7H2,1H3.
What are the key properties of N-(cyclobutylmethyl)-2-methyl-6-nitro-1,3-benzothiazol-5-amine?
N-(cyclobutylmethyl)-2-methyl-6-nitro-1,3-benzothiazol-5-amine has a molecular weight of 277.35 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclobutylmethyl)-2-methyl-6-nitro-1,3-benzothiazol-5-amine is sourced from PubChem (CID 43450544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).