N-(3-methylcyclohexyl)-4-nitro-1,3-benzothiazol-5-amine

C14H17N3O2S — CID 43451442

IUPACN-(3-methylcyclohexyl)-4-nitro-1,3-benzothiazol-5-amine
SMILESCC1CCCC(Nc2ccc3scnc3c2[N+](=O)[O-])C1
InChIInChI=1S/C14H17N3O2S/c1-9-3-2-4-10(7-9)16-11-5-6-12-13(15-8-20-12)14(11)17(18)19/h5-6,8-10,16H,2-4,7H2,1H3
InChIKeyNBYREUHXFTVSCO-UHFFFAOYSA-N
MW291.38 g/mol
LogP4.20
Rot. Bonds3

About N-(3-methylcyclohexyl)-4-nitro-1,3-benzothiazol-5-amine

N-(3-methylcyclohexyl)-4-nitro-1,3-benzothiazol-5-amine (PubChem CID 43451442) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is N-(3-methylcyclohexyl)-4-nitro-1,3-benzothiazol-5-amine.

Molecular Properties

Compound NameN-(3-methylcyclohexyl)-4-nitro-1,3-benzothiazol-5-amine
PubChem CID43451442
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC NameN-(3-methylcyclohexyl)-4-nitro-1,3-benzothiazol-5-amine
SMILESCC1CCCC(Nc2ccc3scnc3c2[N+](=O)[O-])C1
InChIInChI=1S/C14H17N3O2S/c1-9-3-2-4-10(7-9)16-11-5-6-12-13(15-8-20-12)14(11)17(18)19/h5-6,8-10,16H,2-4,7H2,1H3
InChIKeyNBYREUHXFTVSCO-UHFFFAOYSA-N
XLogP4.20
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 54.20
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

N-(2,4-dimethylcyclohexyl)-4-nitro-1,3-benzothiazol-5-amine
CID 63996310
cis-(1R,3S)-3-[(4-nitro-1,3-benzothiazol-5-yl)amino]cyclopentane-1-carboxylic acid
CID 106322169
N-(2-methylcyclopropyl)-4-nitro-1,3-benzothiazol-5-amine
CID 62399154
4-nitro-N-(oxan-4-yl)-1,3-benzothiazol-5-amine
CID 43610403
N-cyclopropyl-N'-(4-nitro-1,3-benzothiazol-5-yl)propane-1,3-diamine
CID 43599580
2-bromo-N-(3-methylcyclohexyl)-4-nitroaniline
CID 43742254
4-nitro-N-(pyrrolidin-2-ylmethyl)-1,3-benzothiazol-5-amine
CID 62542535
2-methyl-1-[(4-nitro-1,3-benzothiazol-5-yl)amino]propan-2-ol
CID 65109145
4-chloro-N-(3-methylcyclohexyl)-2-nitroaniline
CID 43317145
N-(3-methylcyclohexyl)-5-nitro-1H-pyrazol-4-amine
CID 82236204
N-(5-methylhexyl)-4-nitro-1,3-benzothiazol-5-amine
CID 115326079
N-[(2-methylthiolan-2-yl)methyl]-4-nitro-1,3-benzothiazol-5-amine
CID 80724441

Frequently Asked Questions

What is the IUPAC name of N-(3-methylcyclohexyl)-4-nitro-1,3-benzothiazol-5-amine?
The IUPAC name of N-(3-methylcyclohexyl)-4-nitro-1,3-benzothiazol-5-amine (CID 43451442) is N-(3-methylcyclohexyl)-4-nitro-1,3-benzothiazol-5-amine.
What is the SMILES notation for N-(3-methylcyclohexyl)-4-nitro-1,3-benzothiazol-5-amine?
The canonical SMILES for N-(3-methylcyclohexyl)-4-nitro-1,3-benzothiazol-5-amine is CC1CCCC(Nc2ccc3scnc3c2[N+](=O)[O-])C1.
What is the InChIKey of N-(3-methylcyclohexyl)-4-nitro-1,3-benzothiazol-5-amine?
The InChIKey is NBYREUHXFTVSCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-9-3-2-4-10(7-9)16-11-5-6-12-13(15-8-20-12)14(11)17(18)19/h5-6,8-10,16H,2-4,7H2,1H3.
What are the key properties of N-(3-methylcyclohexyl)-4-nitro-1,3-benzothiazol-5-amine?
N-(3-methylcyclohexyl)-4-nitro-1,3-benzothiazol-5-amine has a molecular weight of 291.38 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylcyclohexyl)-4-nitro-1,3-benzothiazol-5-amine is sourced from PubChem (CID 43451442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).