N,N-dihexyl-5-nitro-1,2-benzothiazol-6-amine

C19H29N3O2S — CID 71318150

IUPACN,N-dihexyl-5-nitro-1,2-benzothiazol-6-amine
SMILESCCCCCCN(CCCCCC)c1cc2sncc2cc1[N+](=O)[O-]
InChIInChI=1S/C19H29N3O2S/c1-3-5-7-9-11-21(12-10-8-6-4-2)17-14-19-16(15-20-25-19)13-18(17)22(23)24/h13-15H,3-12H2,1-2H3
InChIKeyZAEVPTIOSMAFAG-UHFFFAOYSA-N
MW363.53 g/mol
LogP6.17
Rot. Bonds12

About N,N-dihexyl-5-nitro-1,2-benzothiazol-6-amine

N,N-dihexyl-5-nitro-1,2-benzothiazol-6-amine (PubChem CID 71318150) has the molecular formula C19H29N3O2S and a molecular weight of 363.53 g/mol. Its IUPAC name is N,N-dihexyl-5-nitro-1,2-benzothiazol-6-amine.

Molecular Properties

Compound NameN,N-dihexyl-5-nitro-1,2-benzothiazol-6-amine
PubChem CID71318150
Molecular FormulaC19H29N3O2S
Molecular Weight363.53 g/mol
Exact Mass363.20
IUPAC NameN,N-dihexyl-5-nitro-1,2-benzothiazol-6-amine
SMILESCCCCCCN(CCCCCC)c1cc2sncc2cc1[N+](=O)[O-]
InChIInChI=1S/C19H29N3O2S/c1-3-5-7-9-11-21(12-10-8-6-4-2)17-14-19-16(15-20-25-19)13-18(17)22(23)24/h13-15H,3-12H2,1-2H3
InChIKeyZAEVPTIOSMAFAG-UHFFFAOYSA-N
XLogP6.17
TPSA59.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.53
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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N,N-dibutyl-2,4-dinitroaniline
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4-(dipentylamino)-2-nitrobenzonitrile
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N-heptyl-N-[4-[4-[heptyl(nitroso)amino]-3-nitrophenyl]sulfonyl-2-nitrophenyl]nitrous amide
CID 54589471
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CID 61446424

Frequently Asked Questions

What is the IUPAC name of N,N-dihexyl-5-nitro-1,2-benzothiazol-6-amine?
The IUPAC name of N,N-dihexyl-5-nitro-1,2-benzothiazol-6-amine (CID 71318150) is N,N-dihexyl-5-nitro-1,2-benzothiazol-6-amine.
What is the SMILES notation for N,N-dihexyl-5-nitro-1,2-benzothiazol-6-amine?
The canonical SMILES for N,N-dihexyl-5-nitro-1,2-benzothiazol-6-amine is CCCCCCN(CCCCCC)c1cc2sncc2cc1[N+](=O)[O-].
What is the InChIKey of N,N-dihexyl-5-nitro-1,2-benzothiazol-6-amine?
The InChIKey is ZAEVPTIOSMAFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2S/c1-3-5-7-9-11-21(12-10-8-6-4-2)17-14-19-16(15-20-25-19)13-18(17)22(23)24/h13-15H,3-12H2,1-2H3.
What are the key properties of N,N-dihexyl-5-nitro-1,2-benzothiazol-6-amine?
N,N-dihexyl-5-nitro-1,2-benzothiazol-6-amine has a molecular weight of 363.53 g/mol, XLogP of 6.17, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dihexyl-5-nitro-1,2-benzothiazol-6-amine is sourced from PubChem (CID 71318150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).