4-nitro-1-N-(2-thiomorpholin-4-ylethyl)benzene-1,2-diamine

C12H18N4O2S — CID 106324866

IUPAC4-nitro-1-N-(2-thiomorpholin-4-ylethyl)benzene-1,2-diamine
SMILESNc1cc([N+](=O)[O-])ccc1NCCN1CCSCC1
InChIInChI=1S/C12H18N4O2S/c13-11-9-10(16(17)18)1-2-12(11)14-3-4-15-5-7-19-8-6-15/h1-2,9,14H,3-8,13H2
InChIKeyHTEKYRTUKCPICT-UHFFFAOYSA-N
MW282.37 g/mol
LogP1.64
Rot. Bonds5

About 4-nitro-1-N-(2-thiomorpholin-4-ylethyl)benzene-1,2-diamine

4-nitro-1-N-(2-thiomorpholin-4-ylethyl)benzene-1,2-diamine (PubChem CID 106324866) has the molecular formula C12H18N4O2S and a molecular weight of 282.37 g/mol. Its IUPAC name is 4-nitro-1-N-(2-thiomorpholin-4-ylethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-nitro-1-N-(2-thiomorpholin-4-ylethyl)benzene-1,2-diamine
PubChem CID106324866
Molecular FormulaC12H18N4O2S
Molecular Weight282.37 g/mol
Exact Mass282.12
IUPAC Name4-nitro-1-N-(2-thiomorpholin-4-ylethyl)benzene-1,2-diamine
SMILESNc1cc([N+](=O)[O-])ccc1NCCN1CCSCC1
InChIInChI=1S/C12H18N4O2S/c13-11-9-10(16(17)18)1-2-12(11)14-3-4-15-5-7-19-8-6-15/h1-2,9,14H,3-8,13H2
InChIKeyHTEKYRTUKCPICT-UHFFFAOYSA-N
XLogP1.64
TPSA84.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

2-iodo-4-nitro-N-(2-thiomorpholin-4-ylethyl)aniline
CID 106326044
5-nitro-2-(2-thiomorpholin-4-ylethylamino)benzoic acid
CID 106325848
4-nitro-2-(2-thiomorpholin-4-ylethylamino)benzoic acid
CID 106325840
1-N-butyl-4-nitrobenzene-1,2-diamine
CID 15327518
3-amino-N-ethyl-4-(2-thiomorpholin-4-ylethylamino)benzamide
CID 106324843
3-nitro-N-(2-thiomorpholin-4-ylethyl)pyridin-4-amine
CID 113234717
1-N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-nitrobenzene-1,2-diamine
CID 107163006
N-methyl-4-nitro-2-(thiomorpholin-4-ylmethyl)aniline
CID 62177535
6-chloro-4-nitro-N-(2-thiomorpholin-4-ylethyl)pyridin-2-amine
CID 103888685
2-(difluoromethyl)-4-nitro-N-(2-piperidin-1-ylethyl)aniline
CID 63735964
1-N-(4-methylpentyl)-4-nitrobenzene-1,2-diamine
CID 63003028
4-methyl-3-nitro-N-(2-thiomorpholin-4-ylethyl)aniline
CID 106326087

Frequently Asked Questions

What is the IUPAC name of 4-nitro-1-N-(2-thiomorpholin-4-ylethyl)benzene-1,2-diamine?
The IUPAC name of 4-nitro-1-N-(2-thiomorpholin-4-ylethyl)benzene-1,2-diamine (CID 106324866) is 4-nitro-1-N-(2-thiomorpholin-4-ylethyl)benzene-1,2-diamine.
What is the SMILES notation for 4-nitro-1-N-(2-thiomorpholin-4-ylethyl)benzene-1,2-diamine?
The canonical SMILES for 4-nitro-1-N-(2-thiomorpholin-4-ylethyl)benzene-1,2-diamine is Nc1cc([N+](=O)[O-])ccc1NCCN1CCSCC1.
What is the InChIKey of 4-nitro-1-N-(2-thiomorpholin-4-ylethyl)benzene-1,2-diamine?
The InChIKey is HTEKYRTUKCPICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2S/c13-11-9-10(16(17)18)1-2-12(11)14-3-4-15-5-7-19-8-6-15/h1-2,9,14H,3-8,13H2.
What are the key properties of 4-nitro-1-N-(2-thiomorpholin-4-ylethyl)benzene-1,2-diamine?
4-nitro-1-N-(2-thiomorpholin-4-ylethyl)benzene-1,2-diamine has a molecular weight of 282.37 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-1-N-(2-thiomorpholin-4-ylethyl)benzene-1,2-diamine is sourced from PubChem (CID 106324866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).