(3R)-N-(2-chloro-5-nitrophenyl)-3-methylpiperidine-1-carbothioamide

C13H16ClN3O2S — CID 8657757

IUPAC(3R)-N-(2-chloro-5-nitrophenyl)-3-methylpiperidine-1-carbothioamide
SMILESC[C@@H]1CCCN(C(=S)Nc2cc([N+](=O)[O-])ccc2Cl)C1
InChIInChI=1S/C13H16ClN3O2S/c1-9-3-2-6-16(8-9)13(20)15-12-7-10(17(18)19)4-5-11(12)14/h4-5,7,9H,2-3,6,8H2,1H3,(H,15,20)/t9-/m1/s1
InChIKeyKNHKIOLNGQXGLF-SECBINFHSA-N
MW313.81 g/mol
LogP3.68
Rot. Bonds2

About (3R)-N-(2-chloro-5-nitrophenyl)-3-methylpiperidine-1-carbothioamide

(3R)-N-(2-chloro-5-nitrophenyl)-3-methylpiperidine-1-carbothioamide (PubChem CID 8657757) has the molecular formula C13H16ClN3O2S and a molecular weight of 313.81 g/mol. Its IUPAC name is (3R)-N-(2-chloro-5-nitrophenyl)-3-methylpiperidine-1-carbothioamide.

Molecular Properties

Compound Name(3R)-N-(2-chloro-5-nitrophenyl)-3-methylpiperidine-1-carbothioamide
PubChem CID8657757
Molecular FormulaC13H16ClN3O2S
Molecular Weight313.81 g/mol
Exact Mass313.07
IUPAC Name(3R)-N-(2-chloro-5-nitrophenyl)-3-methylpiperidine-1-carbothioamide
SMILESC[C@@H]1CCCN(C(=S)Nc2cc([N+](=O)[O-])ccc2Cl)C1
InChIInChI=1S/C13H16ClN3O2S/c1-9-3-2-6-16(8-9)13(20)15-12-7-10(17(18)19)4-5-11(12)14/h4-5,7,9H,2-3,6,8H2,1H3,(H,15,20)/t9-/m1/s1
InChIKeyKNHKIOLNGQXGLF-SECBINFHSA-N
XLogP3.68
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.81
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(2-chloro-5-nitrophenyl)-3-(trifluoromethyl)piperidine-1-carbothioamide
CID 4838793
(3S)-N-(2-chloro-5-nitrophenyl)-3-(trifluoromethyl)piperidine-1-carbothioamide
CID 2459545
(4aR,8aR)-N-(2-chloro-5-nitrophenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbothioamide
CID 8724726
4-acetyl-N-(2-chloro-5-nitrophenyl)piperazine-1-carbothioamide
CID 7942298
(2-chloro-4-nitrophenyl)-(3-methylpiperidin-1-yl)methanone
CID 3605259
N-(2-chloro-5-nitrophenyl)-4-(2-hydroxyethyl)piperazine-1-carbothioamide
CID 8618191
N-(2-chloro-5-nitrophenyl)cyclopentanecarboxamide
CID 3328089
(3R)-N-(4-chloro-2,5-dimethoxyphenyl)-3-methylpiperidine-1-carbothioamide
CID 939074
(1S)-N-(2-chloro-5-nitrophenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 8771119
N-(2-chloro-5-nitrophenyl)-4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-4-ium-1-carbothioamide
CID 2123391
3-(2-chloro-5-nitrophenyl)-1-cyclohexyl-1-methylthiourea
CID 7942200
N-(2-chloro-4-nitrophenyl)-2-[(3R)-3-methylpiperidin-1-yl]acetamide
CID 7409437

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(2-chloro-5-nitrophenyl)-3-methylpiperidine-1-carbothioamide?
The IUPAC name of (3R)-N-(2-chloro-5-nitrophenyl)-3-methylpiperidine-1-carbothioamide (CID 8657757) is (3R)-N-(2-chloro-5-nitrophenyl)-3-methylpiperidine-1-carbothioamide.
What is the SMILES notation for (3R)-N-(2-chloro-5-nitrophenyl)-3-methylpiperidine-1-carbothioamide?
The canonical SMILES for (3R)-N-(2-chloro-5-nitrophenyl)-3-methylpiperidine-1-carbothioamide is C[C@@H]1CCCN(C(=S)Nc2cc([N+](=O)[O-])ccc2Cl)C1.
What is the InChIKey of (3R)-N-(2-chloro-5-nitrophenyl)-3-methylpiperidine-1-carbothioamide?
The InChIKey is KNHKIOLNGQXGLF-SECBINFHSA-N. The full InChI is InChI=1S/C13H16ClN3O2S/c1-9-3-2-6-16(8-9)13(20)15-12-7-10(17(18)19)4-5-11(12)14/h4-5,7,9H,2-3,6,8H2,1H3,(H,15,20)/t9-/m1/s1.
What are the key properties of (3R)-N-(2-chloro-5-nitrophenyl)-3-methylpiperidine-1-carbothioamide?
(3R)-N-(2-chloro-5-nitrophenyl)-3-methylpiperidine-1-carbothioamide has a molecular weight of 313.81 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(2-chloro-5-nitrophenyl)-3-methylpiperidine-1-carbothioamide is sourced from PubChem (CID 8657757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).