N-[(2-chloro-5-nitrophenyl)methyl]-1-(thian-4-yl)methanamine

C13H17ClN2O2S — CID 115625936

IUPACN-[(2-chloro-5-nitrophenyl)methyl]-1-(thian-4-yl)methanamine
SMILESO=[N+]([O-])c1ccc(Cl)c(CNCC2CCSCC2)c1
InChIInChI=1S/C13H17ClN2O2S/c14-13-2-1-12(16(17)18)7-11(13)9-15-8-10-3-5-19-6-4-10/h1-2,7,10,15H,3-6,8-9H2
InChIKeyDWSFCQLMPZRFJQ-UHFFFAOYSA-N
MW300.81 g/mol
LogP3.48
Rot. Bonds5

About N-[(2-chloro-5-nitrophenyl)methyl]-1-(thian-4-yl)methanamine

N-[(2-chloro-5-nitrophenyl)methyl]-1-(thian-4-yl)methanamine (PubChem CID 115625936) has the molecular formula C13H17ClN2O2S and a molecular weight of 300.81 g/mol. Its IUPAC name is N-[(2-chloro-5-nitrophenyl)methyl]-1-(thian-4-yl)methanamine.

Molecular Properties

Compound NameN-[(2-chloro-5-nitrophenyl)methyl]-1-(thian-4-yl)methanamine
PubChem CID115625936
Molecular FormulaC13H17ClN2O2S
Molecular Weight300.81 g/mol
Exact Mass300.07
IUPAC NameN-[(2-chloro-5-nitrophenyl)methyl]-1-(thian-4-yl)methanamine
SMILESO=[N+]([O-])c1ccc(Cl)c(CNCC2CCSCC2)c1
InChIInChI=1S/C13H17ClN2O2S/c14-13-2-1-12(16(17)18)7-11(13)9-15-8-10-3-5-19-6-4-10/h1-2,7,10,15H,3-6,8-9H2
InChIKeyDWSFCQLMPZRFJQ-UHFFFAOYSA-N
XLogP3.48
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.81
LogP ≤ 53.48
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

N-[(2-chloro-5-nitrophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine
CID 61058268
2-chloro-5-nitro-N-(thian-4-ylmethyl)benzamide
CID 115625147
2-[(cyclopropylmethylamino)methyl]-4-nitrophenol
CID 115602981
4-[[(2-chloro-5-nitrophenyl)methylamino]methyl]pyrrolidin-3-ol
CID 120961727
N-[(2-chloro-5-nitrophenyl)methyl]-2-cyclohexylethanamine
CID 63448659
1-cyclopentyl-N-[(2-methoxy-5-nitrophenyl)methyl]methanamine
CID 43371036
N-[(2-chloro-5-nitrophenyl)methyl]cyclobutanamine
CID 62415324
N-[(2-chloro-5-nitrophenyl)methyl]propan-1-amine
CID 43462195
2-[[(2-chloro-4-nitrophenyl)methylamino]methyl]cyclohexan-1-ol
CID 64911603
[4-[[(2-chloro-5-nitrophenyl)methylamino]methyl]phenyl]methanol
CID 107229990
1-cyclobutyl-N-[(2,4-dinitrophenyl)methyl]methanamine
CID 66223273
4-chloro-3-(methylaminomethyl)-N-(thian-4-ylmethyl)benzenesulfonamide
CID 106078532

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-5-nitrophenyl)methyl]-1-(thian-4-yl)methanamine?
The IUPAC name of N-[(2-chloro-5-nitrophenyl)methyl]-1-(thian-4-yl)methanamine (CID 115625936) is N-[(2-chloro-5-nitrophenyl)methyl]-1-(thian-4-yl)methanamine.
What is the SMILES notation for N-[(2-chloro-5-nitrophenyl)methyl]-1-(thian-4-yl)methanamine?
The canonical SMILES for N-[(2-chloro-5-nitrophenyl)methyl]-1-(thian-4-yl)methanamine is O=[N+]([O-])c1ccc(Cl)c(CNCC2CCSCC2)c1.
What is the InChIKey of N-[(2-chloro-5-nitrophenyl)methyl]-1-(thian-4-yl)methanamine?
The InChIKey is DWSFCQLMPZRFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2S/c14-13-2-1-12(16(17)18)7-11(13)9-15-8-10-3-5-19-6-4-10/h1-2,7,10,15H,3-6,8-9H2.
What are the key properties of N-[(2-chloro-5-nitrophenyl)methyl]-1-(thian-4-yl)methanamine?
N-[(2-chloro-5-nitrophenyl)methyl]-1-(thian-4-yl)methanamine has a molecular weight of 300.81 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-5-nitrophenyl)methyl]-1-(thian-4-yl)methanamine is sourced from PubChem (CID 115625936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).