2-nitro-N-(thian-3-ylmethyl)aniline

C12H16N2O2S — CID 114282787

IUPAC2-nitro-N-(thian-3-ylmethyl)aniline
SMILESO=[N+]([O-])c1ccccc1NCC1CCCSC1
InChIInChI=1S/C12H16N2O2S/c15-14(16)12-6-2-1-5-11(12)13-8-10-4-3-7-17-9-10/h1-2,5-6,10,13H,3-4,7-9H2
InChIKeyJWRHHKDWYFOHHR-UHFFFAOYSA-N
MW252.34 g/mol
LogP3.15
Rot. Bonds4

About 2-nitro-N-(thian-3-ylmethyl)aniline

2-nitro-N-(thian-3-ylmethyl)aniline (PubChem CID 114282787) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 2-nitro-N-(thian-3-ylmethyl)aniline.

Molecular Properties

Compound Name2-nitro-N-(thian-3-ylmethyl)aniline
PubChem CID114282787
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name2-nitro-N-(thian-3-ylmethyl)aniline
SMILESO=[N+]([O-])c1ccccc1NCC1CCCSC1
InChIInChI=1S/C12H16N2O2S/c15-14(16)12-6-2-1-5-11(12)13-8-10-4-3-7-17-9-10/h1-2,5-6,10,13H,3-4,7-9H2
InChIKeyJWRHHKDWYFOHHR-UHFFFAOYSA-N
XLogP3.15
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 53.15
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-[(4-methoxycyclohexyl)methyl]-2-nitroaniline
CID 139465701
3-hydrazinyl-2-nitro-N-(thiolan-3-ylmethyl)aniline
CID 107298915
4,5-difluoro-2-nitro-N-(thiolan-3-ylmethyl)aniline
CID 112751988
N,N-dimethyl-3-nitro-4-(thiolan-3-ylmethylamino)benzamide
CID 107296627
(3R)-1-tert-butyl-3-[(2-nitroanilino)methyl]piperidin-1-ium-1-carboxylate
CID 68868014
2-nitro-5-(thiolan-3-ylmethylamino)benzonitrile
CID 107296227
3-nitro-4-(thian-4-ylmethylamino)benzonitrile
CID 115625273
6-N-methyl-3-nitro-2-N-(thiolan-3-ylmethyl)pyridine-2,6-diamine
CID 107298880
N-[(4-cyclopropylphenyl)methyl]-2-nitroaniline
CID 79970017
N,N'-bis(2-nitrophenyl)pentane-1,5-diamine
CID 86062096
N,N'-bis(2-nitrophenyl)octane-1,8-diamine
CID 71442066
3-nitro-4-(thian-4-ylmethylamino)benzenesulfonamide
CID 67227080

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-(thian-3-ylmethyl)aniline?
The IUPAC name of 2-nitro-N-(thian-3-ylmethyl)aniline (CID 114282787) is 2-nitro-N-(thian-3-ylmethyl)aniline.
What is the SMILES notation for 2-nitro-N-(thian-3-ylmethyl)aniline?
The canonical SMILES for 2-nitro-N-(thian-3-ylmethyl)aniline is O=[N+]([O-])c1ccccc1NCC1CCCSC1.
What is the InChIKey of 2-nitro-N-(thian-3-ylmethyl)aniline?
The InChIKey is JWRHHKDWYFOHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c15-14(16)12-6-2-1-5-11(12)13-8-10-4-3-7-17-9-10/h1-2,5-6,10,13H,3-4,7-9H2.
What are the key properties of 2-nitro-N-(thian-3-ylmethyl)aniline?
2-nitro-N-(thian-3-ylmethyl)aniline has a molecular weight of 252.34 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-(thian-3-ylmethyl)aniline is sourced from PubChem (CID 114282787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).