3-N-[(2-methylthiolan-2-yl)methyl]-5-nitrobenzene-1,3-diamine

C12H17N3O2S — CID 80853026

IUPAC3-N-[(2-methylthiolan-2-yl)methyl]-5-nitrobenzene-1,3-diamine
SMILESCC1(CNc2cc(N)cc([N+](=O)[O-])c2)CCCS1
InChIInChI=1S/C12H17N3O2S/c1-12(3-2-4-18-12)8-14-10-5-9(13)6-11(7-10)15(16)17/h5-7,14H,2-4,8,13H2,1H3
InChIKeyXUHJIHMECDGUDL-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.87
Rot. Bonds4

About 3-N-[(2-methylthiolan-2-yl)methyl]-5-nitrobenzene-1,3-diamine

3-N-[(2-methylthiolan-2-yl)methyl]-5-nitrobenzene-1,3-diamine (PubChem CID 80853026) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is 3-N-[(2-methylthiolan-2-yl)methyl]-5-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[(2-methylthiolan-2-yl)methyl]-5-nitrobenzene-1,3-diamine
PubChem CID80853026
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Name3-N-[(2-methylthiolan-2-yl)methyl]-5-nitrobenzene-1,3-diamine
SMILESCC1(CNc2cc(N)cc([N+](=O)[O-])c2)CCCS1
InChIInChI=1S/C12H17N3O2S/c1-12(3-2-4-18-12)8-14-10-5-9(13)6-11(7-10)15(16)17/h5-7,14H,2-4,8,13H2,1H3
InChIKeyXUHJIHMECDGUDL-UHFFFAOYSA-N
XLogP2.87
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1-N-methyl-3-N-[(2-methylthiolan-2-yl)methyl]-5-nitrobenzene-1,3-diamine
CID 80853487
3-ethoxy-N-[(2-methylthiolan-2-yl)methyl]-4-nitroaniline
CID 80527892
2,6-difluoro-1-N-[(2-methylthiolan-2-yl)methyl]benzene-1,4-diamine
CID 80736747
N-[(2-methylthiolan-2-yl)methyl]-4-nitro-3-propan-2-yloxyaniline
CID 83003088
2-[(2-methylthiolan-2-yl)methylamino]-5-nitrobenzoic acid
CID 80738165
5-bromo-N-[(2-methylthiolan-2-yl)methyl]-3-nitropyridin-2-amine
CID 80708827
3-[(2-methylthiolan-2-yl)methylcarbamoyl]-5-nitrobenzoic acid
CID 120694317
3-N-butyl-5-nitrobenzene-1,3-diamine
CID 80785572
N-[(2-methylthiolan-2-yl)methyl]-6-nitro-1,3-benzoxazol-2-amine
CID 80725009
5-amino-N-[(2-methylthiolan-2-yl)methyl]-4-nitrothiophene-2-sulfonamide
CID 80746377
2-amino-4-[(2-methylthiolan-2-yl)methylamino]benzoic acid
CID 104500803
3-amino-N-[(2-methylthiolan-2-yl)methyl]-2-nitrobenzenesulfonamide
CID 115993750

Frequently Asked Questions

What is the IUPAC name of 3-N-[(2-methylthiolan-2-yl)methyl]-5-nitrobenzene-1,3-diamine?
The IUPAC name of 3-N-[(2-methylthiolan-2-yl)methyl]-5-nitrobenzene-1,3-diamine (CID 80853026) is 3-N-[(2-methylthiolan-2-yl)methyl]-5-nitrobenzene-1,3-diamine.
What is the SMILES notation for 3-N-[(2-methylthiolan-2-yl)methyl]-5-nitrobenzene-1,3-diamine?
The canonical SMILES for 3-N-[(2-methylthiolan-2-yl)methyl]-5-nitrobenzene-1,3-diamine is CC1(CNc2cc(N)cc([N+](=O)[O-])c2)CCCS1.
What is the InChIKey of 3-N-[(2-methylthiolan-2-yl)methyl]-5-nitrobenzene-1,3-diamine?
The InChIKey is XUHJIHMECDGUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-12(3-2-4-18-12)8-14-10-5-9(13)6-11(7-10)15(16)17/h5-7,14H,2-4,8,13H2,1H3.
What are the key properties of 3-N-[(2-methylthiolan-2-yl)methyl]-5-nitrobenzene-1,3-diamine?
3-N-[(2-methylthiolan-2-yl)methyl]-5-nitrobenzene-1,3-diamine has a molecular weight of 267.35 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(2-methylthiolan-2-yl)methyl]-5-nitrobenzene-1,3-diamine is sourced from PubChem (CID 80853026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).