N-[1-(3-nitrophenyl)ethyl]thian-3-amine

C13H18N2O2S — CID 62873648

IUPACN-[1-(3-nitrophenyl)ethyl]thian-3-amine
SMILESCC(NC1CCCSC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O2S/c1-10(14-12-5-3-7-18-9-12)11-4-2-6-13(8-11)15(16)17/h2,4,6,8,10,12,14H,3,5,7,9H2,1H3
InChIKeyYDYMGYPNSIITON-UHFFFAOYSA-N
MW266.37 g/mol
LogP3.14
Rot. Bonds4

About N-[1-(3-nitrophenyl)ethyl]thian-3-amine

N-[1-(3-nitrophenyl)ethyl]thian-3-amine (PubChem CID 62873648) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is N-[1-(3-nitrophenyl)ethyl]thian-3-amine.

Molecular Properties

Compound NameN-[1-(3-nitrophenyl)ethyl]thian-3-amine
PubChem CID62873648
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC NameN-[1-(3-nitrophenyl)ethyl]thian-3-amine
SMILESCC(NC1CCCSC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O2S/c1-10(14-12-5-3-7-18-9-12)11-4-2-6-13(8-11)15(16)17/h2,4,6,8,10,12,14H,3,5,7,9H2,1H3
InChIKeyYDYMGYPNSIITON-UHFFFAOYSA-N
XLogP3.14
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 53.14
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

1-N-[1-(3-nitrophenyl)ethyl]cyclobutane-1,3-diamine
CID 80560865
3,5-dimethyl-N-[1-(3-nitrophenyl)ethyl]cyclohexan-1-amine
CID 64752209
N-(cyclopropylmethyl)-1-(3-nitrophenyl)ethanamine
CID 43200769
2,2-dimethyl-N-[1-(3-nitrophenyl)ethyl]-1,3-dioxan-5-amine
CID 104585272
1-cyclopentyl-N-[1-(3-nitrophenyl)ethyl]ethanamine
CID 55097157
(1S)-1-cyclohexyl-N-[1-(3-nitrophenyl)ethyl]ethanamine
CID 81387591
2,3-dimethyl-N-[1-(3-nitrophenyl)ethyl]cyclopentan-1-amine
CID 64908882
1,5-dimethyl-N-[1-(3-nitrophenyl)ethyl]pyrrolidin-3-amine
CID 81333927
1-(4-methylphenyl)sulfonyl-N-[1-(3-nitrophenyl)ethyl]piperidin-4-amine
CID 112808889
1-(1-cyclobutylethyl)-3-nitrobenzene
CID 170732279
2-chloro-N-[1-(3-nitrophenyl)ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
CID 81235906
N-[1-(4-iodophenyl)ethyl]thian-3-amine
CID 115726645

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-nitrophenyl)ethyl]thian-3-amine?
The IUPAC name of N-[1-(3-nitrophenyl)ethyl]thian-3-amine (CID 62873648) is N-[1-(3-nitrophenyl)ethyl]thian-3-amine.
What is the SMILES notation for N-[1-(3-nitrophenyl)ethyl]thian-3-amine?
The canonical SMILES for N-[1-(3-nitrophenyl)ethyl]thian-3-amine is CC(NC1CCCSC1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[1-(3-nitrophenyl)ethyl]thian-3-amine?
The InChIKey is YDYMGYPNSIITON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-10(14-12-5-3-7-18-9-12)11-4-2-6-13(8-11)15(16)17/h2,4,6,8,10,12,14H,3,5,7,9H2,1H3.
What are the key properties of N-[1-(3-nitrophenyl)ethyl]thian-3-amine?
N-[1-(3-nitrophenyl)ethyl]thian-3-amine has a molecular weight of 266.37 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-nitrophenyl)ethyl]thian-3-amine is sourced from PubChem (CID 62873648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).