3-methyl-5-nitro-N-(thian-2-ylmethyl)pyridin-2-amine

C12H17N3O2S — CID 80612568

IUPAC3-methyl-5-nitro-N-(thian-2-ylmethyl)pyridin-2-amine
SMILESCc1cc([N+](=O)[O-])cnc1NCC1CCCCS1
InChIInChI=1S/C12H17N3O2S/c1-9-6-10(15(16)17)7-13-12(9)14-8-11-4-2-3-5-18-11/h6-7,11H,2-5,8H2,1H3,(H,13,14)
InChIKeyNDOZTXNQJQQQQU-UHFFFAOYSA-N
MW267.35 g/mol
LogP3.00
Rot. Bonds4

About 3-methyl-5-nitro-N-(thian-2-ylmethyl)pyridin-2-amine

3-methyl-5-nitro-N-(thian-2-ylmethyl)pyridin-2-amine (PubChem CID 80612568) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is 3-methyl-5-nitro-N-(thian-2-ylmethyl)pyridin-2-amine.

Molecular Properties

Compound Name3-methyl-5-nitro-N-(thian-2-ylmethyl)pyridin-2-amine
PubChem CID80612568
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Name3-methyl-5-nitro-N-(thian-2-ylmethyl)pyridin-2-amine
SMILESCc1cc([N+](=O)[O-])cnc1NCC1CCCCS1
InChIInChI=1S/C12H17N3O2S/c1-9-6-10(15(16)17)7-13-12(9)14-8-11-4-2-3-5-18-11/h6-7,11H,2-5,8H2,1H3,(H,13,14)
InChIKeyNDOZTXNQJQQQQU-UHFFFAOYSA-N
XLogP3.00
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

5-nitro-2-(thian-2-ylmethylamino)pyridine-3-carbonitrile
CID 80612340
5-nitro-N-(thiolan-2-ylmethyl)pyrimidin-2-amine
CID 80586665
N-cycloheptyl-N'-(3-methyl-5-nitro-2-pyridinyl)ethane-1,2-diamine
CID 115306690
3-methyl-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-5-nitropyridin-2-amine
CID 62476863
3-methyl-N-[[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]-5-nitropyridin-2-amine
CID 133417515
3-methyl-N-[(2-methyloxolan-3-yl)methyl]-5-nitropyridin-2-amine
CID 114106325
N-[(2-tert-butyloxan-3-yl)methyl]-3-methyl-5-nitropyridin-2-amine
CID 133308990
5-methyl-2-N-(thian-2-ylmethyl)pyridine-2,3-diamine
CID 80596479
cyclohexyl 2-[(3-methyl-5-nitro-2-pyridinyl)amino]acetate
CID 133428758
3-methyl-N-[(1-methylcyclopentyl)methyl]-5-nitropyridin-2-amine
CID 55261968
1-cyclopropyl-N'-(3-methyl-5-nitro-2-pyridinyl)ethane-1,2-diamine
CID 115301466
3-methyl-5-nitro-N-(2-pyrrolidin-2-ylethyl)pyridin-2-amine
CID 114794444

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-nitro-N-(thian-2-ylmethyl)pyridin-2-amine?
The IUPAC name of 3-methyl-5-nitro-N-(thian-2-ylmethyl)pyridin-2-amine (CID 80612568) is 3-methyl-5-nitro-N-(thian-2-ylmethyl)pyridin-2-amine.
What is the SMILES notation for 3-methyl-5-nitro-N-(thian-2-ylmethyl)pyridin-2-amine?
The canonical SMILES for 3-methyl-5-nitro-N-(thian-2-ylmethyl)pyridin-2-amine is Cc1cc([N+](=O)[O-])cnc1NCC1CCCCS1.
What is the InChIKey of 3-methyl-5-nitro-N-(thian-2-ylmethyl)pyridin-2-amine?
The InChIKey is NDOZTXNQJQQQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-9-6-10(15(16)17)7-13-12(9)14-8-11-4-2-3-5-18-11/h6-7,11H,2-5,8H2,1H3,(H,13,14).
What are the key properties of 3-methyl-5-nitro-N-(thian-2-ylmethyl)pyridin-2-amine?
3-methyl-5-nitro-N-(thian-2-ylmethyl)pyridin-2-amine has a molecular weight of 267.35 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-nitro-N-(thian-2-ylmethyl)pyridin-2-amine is sourced from PubChem (CID 80612568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).