N-cyclopropyl-N'-(4-nitro-1,3-benzothiazol-5-yl)propane-1,3-diamine

C13H16N4O2S — CID 43599580

IUPACN-cyclopropyl-N'-(4-nitro-1,3-benzothiazol-5-yl)propane-1,3-diamine
SMILESO=[N+]([O-])c1c(NCCCNC2CC2)ccc2scnc12
InChIInChI=1S/C13H16N4O2S/c18-17(19)13-10(4-5-11-12(13)16-8-20-11)15-7-1-6-14-9-2-3-9/h4-5,8-9,14-15H,1-3,6-7H2
InChIKeyHDOCVWYATRAYCN-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.76
Rot. Bonds7

About N-cyclopropyl-N'-(4-nitro-1,3-benzothiazol-5-yl)propane-1,3-diamine

N-cyclopropyl-N'-(4-nitro-1,3-benzothiazol-5-yl)propane-1,3-diamine (PubChem CID 43599580) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is N-cyclopropyl-N'-(4-nitro-1,3-benzothiazol-5-yl)propane-1,3-diamine.

Molecular Properties

Compound NameN-cyclopropyl-N'-(4-nitro-1,3-benzothiazol-5-yl)propane-1,3-diamine
PubChem CID43599580
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC NameN-cyclopropyl-N'-(4-nitro-1,3-benzothiazol-5-yl)propane-1,3-diamine
SMILESO=[N+]([O-])c1c(NCCCNC2CC2)ccc2scnc12
InChIInChI=1S/C13H16N4O2S/c18-17(19)13-10(4-5-11-12(13)16-8-20-11)15-7-1-6-14-9-2-3-9/h4-5,8-9,14-15H,1-3,6-7H2
InChIKeyHDOCVWYATRAYCN-UHFFFAOYSA-N
XLogP2.76
TPSA80.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[(4-nitro-1,3-benzothiazol-5-yl)amino]pentanamide
CID 106238932
N-(5-methylhexyl)-4-nitro-1,3-benzothiazol-5-amine
CID 115326079
4-nitro-N-(3,3,3-trifluoropropyl)-1,3-benzothiazol-5-amine
CID 63226733
6-[(4-nitro-1,3-benzothiazol-5-yl)amino]hexanoic acid
CID 43451189
4-nitro-N-(pyrrolidin-2-ylmethyl)-1,3-benzothiazol-5-amine
CID 62542535
4-nitro-N-(oxan-4-yl)-1,3-benzothiazol-5-amine
CID 43610403
N-(2-methoxyethyl)-N'-(4-nitro-1,3-benzothiazol-5-yl)ethane-1,2-diamine
CID 83031015
N-(3-imidazol-1-ylpropyl)-4-nitro-1,3-benzothiazol-5-amine
CID 43451433
2-methyl-1-[(4-nitro-1,3-benzothiazol-5-yl)amino]propan-2-ol
CID 65109145
cis-(1R,3S)-3-[(4-nitro-1,3-benzothiazol-5-yl)amino]cyclopentane-1-carboxylic acid
CID 106322169
3-methyl-4-[(4-nitro-1,3-benzothiazol-5-yl)amino]butan-1-ol
CID 66107727
N-(3-methylcyclohexyl)-4-nitro-1,3-benzothiazol-5-amine
CID 43451442

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N'-(4-nitro-1,3-benzothiazol-5-yl)propane-1,3-diamine?
The IUPAC name of N-cyclopropyl-N'-(4-nitro-1,3-benzothiazol-5-yl)propane-1,3-diamine (CID 43599580) is N-cyclopropyl-N'-(4-nitro-1,3-benzothiazol-5-yl)propane-1,3-diamine.
What is the SMILES notation for N-cyclopropyl-N'-(4-nitro-1,3-benzothiazol-5-yl)propane-1,3-diamine?
The canonical SMILES for N-cyclopropyl-N'-(4-nitro-1,3-benzothiazol-5-yl)propane-1,3-diamine is O=[N+]([O-])c1c(NCCCNC2CC2)ccc2scnc12.
What is the InChIKey of N-cyclopropyl-N'-(4-nitro-1,3-benzothiazol-5-yl)propane-1,3-diamine?
The InChIKey is HDOCVWYATRAYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S/c18-17(19)13-10(4-5-11-12(13)16-8-20-11)15-7-1-6-14-9-2-3-9/h4-5,8-9,14-15H,1-3,6-7H2.
What are the key properties of N-cyclopropyl-N'-(4-nitro-1,3-benzothiazol-5-yl)propane-1,3-diamine?
N-cyclopropyl-N'-(4-nitro-1,3-benzothiazol-5-yl)propane-1,3-diamine has a molecular weight of 292.36 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N'-(4-nitro-1,3-benzothiazol-5-yl)propane-1,3-diamine is sourced from PubChem (CID 43599580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).