4,4-dimethyl-N-[(3-nitrophenyl)methyl]thian-3-amine

C14H20N2O2S — CID 79948620

IUPAC4,4-dimethyl-N-[(3-nitrophenyl)methyl]thian-3-amine
SMILESCC1(C)CCSCC1NCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H20N2O2S/c1-14(2)6-7-19-10-13(14)15-9-11-4-3-5-12(8-11)16(17)18/h3-5,8,13,15H,6-7,9-10H2,1-2H3
InChIKeyQGJOZFCNJBETKM-UHFFFAOYSA-N
MW280.39 g/mol
LogP3.22
Rot. Bonds4

About 4,4-dimethyl-N-[(3-nitrophenyl)methyl]thian-3-amine

4,4-dimethyl-N-[(3-nitrophenyl)methyl]thian-3-amine (PubChem CID 79948620) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 4,4-dimethyl-N-[(3-nitrophenyl)methyl]thian-3-amine.

Molecular Properties

Compound Name4,4-dimethyl-N-[(3-nitrophenyl)methyl]thian-3-amine
PubChem CID79948620
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name4,4-dimethyl-N-[(3-nitrophenyl)methyl]thian-3-amine
SMILESCC1(C)CCSCC1NCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H20N2O2S/c1-14(2)6-7-19-10-13(14)15-9-11-4-3-5-12(8-11)16(17)18/h3-5,8,13,15H,6-7,9-10H2,1-2H3
InChIKeyQGJOZFCNJBETKM-UHFFFAOYSA-N
XLogP3.22
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2,2,5,5-tetramethyl-N-[(3-nitrophenyl)methyl]oxolan-3-amine
CID 79928053
[4-[[(4,4-dimethylthian-3-yl)amino]methyl]phenyl]methanol
CID 107229911
1-N,2-N-bis[(3-nitrophenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride
CID 51040610
N-[(3-nitrophenyl)methyl]-1-propan-2-ylpyrrolidin-3-amine
CID 62505212
N-methyl-1-(3-nitrophenyl)methanamine;hydrochloride
CID 522947
4-methyl-1-[(3-nitrophenyl)methyl]cyclohexan-1-amine
CID 65419636
4-[(3-nitrophenyl)methylamino]cyclohexan-1-ol
CID 28615203
N-[(1-methylcyclohexyl)methyl]-1-(3-nitrophenyl)methanamine
CID 103753070
2-[(3-nitrophenyl)methylamino]cyclohexan-1-ol
CID 62367003
2,2-dimethyl-N-[(4-nitrophenyl)methyl]cyclopentan-1-amine
CID 79831906
N-[(2,4-difluorophenyl)methyl]-4,4-dimethylthian-3-amine
CID 79949049
N-[(1-ethylcyclobutyl)methyl]-1-(3-nitrophenyl)methanamine
CID 113252692

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-N-[(3-nitrophenyl)methyl]thian-3-amine?
The IUPAC name of 4,4-dimethyl-N-[(3-nitrophenyl)methyl]thian-3-amine (CID 79948620) is 4,4-dimethyl-N-[(3-nitrophenyl)methyl]thian-3-amine.
What is the SMILES notation for 4,4-dimethyl-N-[(3-nitrophenyl)methyl]thian-3-amine?
The canonical SMILES for 4,4-dimethyl-N-[(3-nitrophenyl)methyl]thian-3-amine is CC1(C)CCSCC1NCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4,4-dimethyl-N-[(3-nitrophenyl)methyl]thian-3-amine?
The InChIKey is QGJOZFCNJBETKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-14(2)6-7-19-10-13(14)15-9-11-4-3-5-12(8-11)16(17)18/h3-5,8,13,15H,6-7,9-10H2,1-2H3.
What are the key properties of 4,4-dimethyl-N-[(3-nitrophenyl)methyl]thian-3-amine?
4,4-dimethyl-N-[(3-nitrophenyl)methyl]thian-3-amine has a molecular weight of 280.39 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-N-[(3-nitrophenyl)methyl]thian-3-amine is sourced from PubChem (CID 79948620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).