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

C13H18N2O2S — CID 79957396

IUPAC2-methyl-N-[(4-nitrophenyl)methyl]thian-3-amine
SMILESCC1SCCCC1NCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H18N2O2S/c1-10-13(3-2-8-18-10)14-9-11-4-6-12(7-5-11)15(16)17/h4-7,10,13-14H,2-3,8-9H2,1H3
InChIKeyYBJFTOVUIDVBAE-UHFFFAOYSA-N
MW266.37 g/mol
LogP2.97
Rot. Bonds4

About 2-methyl-N-[(4-nitrophenyl)methyl]thian-3-amine

2-methyl-N-[(4-nitrophenyl)methyl]thian-3-amine (PubChem CID 79957396) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 2-methyl-N-[(4-nitrophenyl)methyl]thian-3-amine.

Molecular Properties

Compound Name2-methyl-N-[(4-nitrophenyl)methyl]thian-3-amine
PubChem CID79957396
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name2-methyl-N-[(4-nitrophenyl)methyl]thian-3-amine
SMILESCC1SCCCC1NCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H18N2O2S/c1-10-13(3-2-8-18-10)14-9-11-4-6-12(7-5-11)15(16)17/h4-7,10,13-14H,2-3,8-9H2,1H3
InChIKeyYBJFTOVUIDVBAE-UHFFFAOYSA-N
XLogP2.97
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 ≤ 52.97
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,2-N-bis[(4-nitrophenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride
CID 51040612
2-methyl-N-[(4-methylphenyl)methyl]thiolan-3-amine
CID 102671342
5-methyl-N-[(4-nitrophenyl)methyl]thiolan-3-amine
CID 79941551
2,6-dimethyl-N-[(4-nitrophenyl)methyl]piperidin-1-amine
CID 83006812
2,2-dimethyl-N-[(4-nitrophenyl)methyl]cyclopentan-1-amine
CID 79831906
2-[(2-methylthian-3-yl)amino]-5-nitrobenzonitrile
CID 79956477
2-[2-(4-nitrophenyl)ethylamino]cyclohexan-1-ol
CID 61220239
4-N-[(4-nitrophenyl)methyl]cyclohexane-1,4-diamine;dihydrochloride
CID 86277411
N-[[4-(4-nitrophenyl)sulfanylphenyl]methyl]cyclopropanamine
CID 63808521
1-ethyl-N-[(4-nitrophenyl)methyl]piperidin-3-amine
CID 61171344
1-N,2-N-bis[(3-nitrophenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride
CID 51040610
N-[(5-bromothiophen-2-yl)methyl]-2-methylthian-3-amine
CID 79956952

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(4-nitrophenyl)methyl]thian-3-amine?
The IUPAC name of 2-methyl-N-[(4-nitrophenyl)methyl]thian-3-amine (CID 79957396) is 2-methyl-N-[(4-nitrophenyl)methyl]thian-3-amine.
What is the SMILES notation for 2-methyl-N-[(4-nitrophenyl)methyl]thian-3-amine?
The canonical SMILES for 2-methyl-N-[(4-nitrophenyl)methyl]thian-3-amine is CC1SCCCC1NCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-methyl-N-[(4-nitrophenyl)methyl]thian-3-amine?
The InChIKey is YBJFTOVUIDVBAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-10-13(3-2-8-18-10)14-9-11-4-6-12(7-5-11)15(16)17/h4-7,10,13-14H,2-3,8-9H2,1H3.
What are the key properties of 2-methyl-N-[(4-nitrophenyl)methyl]thian-3-amine?
2-methyl-N-[(4-nitrophenyl)methyl]thian-3-amine has a molecular weight of 266.37 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(4-nitrophenyl)methyl]thian-3-amine is sourced from PubChem (CID 79957396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).