4-methoxy-3-nitro-N-(piperidine-1-carbothioyl)benzamide

C14H17N3O4S — CID 2901469

IUPAC4-methoxy-3-nitro-N-(piperidine-1-carbothioyl)benzamide
SMILESCOc1ccc(C(=O)NC(=S)N2CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H17N3O4S/c1-21-12-6-5-10(9-11(12)17(19)20)13(18)15-14(22)16-7-3-2-4-8-16/h5-6,9H,2-4,7-8H2,1H3,(H,15,18,22)
InChIKeyYFTYKDOCMSBHOO-UHFFFAOYSA-N
MW323.37 g/mol
LogP2.10
Rot. Bonds3

About 4-methoxy-3-nitro-N-(piperidine-1-carbothioyl)benzamide

4-methoxy-3-nitro-N-(piperidine-1-carbothioyl)benzamide (PubChem CID 2901469) has the molecular formula C14H17N3O4S and a molecular weight of 323.37 g/mol. Its IUPAC name is 4-methoxy-3-nitro-N-(piperidine-1-carbothioyl)benzamide.

Molecular Properties

Compound Name4-methoxy-3-nitro-N-(piperidine-1-carbothioyl)benzamide
PubChem CID2901469
Molecular FormulaC14H17N3O4S
Molecular Weight323.37 g/mol
Exact Mass323.09
IUPAC Name4-methoxy-3-nitro-N-(piperidine-1-carbothioyl)benzamide
SMILESCOc1ccc(C(=O)NC(=S)N2CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H17N3O4S/c1-21-12-6-5-10(9-11(12)17(19)20)13(18)15-14(22)16-7-3-2-4-8-16/h5-6,9H,2-4,7-8H2,1H3,(H,15,18,22)
InChIKeyYFTYKDOCMSBHOO-UHFFFAOYSA-N
XLogP2.10
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 52.10
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-iodo-4-methoxy-N-(piperidine-1-carbothioyl)benzamide
CID 4633502
N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 17314124
(4-methoxy-3-nitrobenzoyl)carbamic acid;hydrochloride
CID 70634064
[2-(azepan-1-yl)-2-oxoethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate
CID 9363598
4-methoxy-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]-3-nitrobenzamide
CID 55776443
4-methoxy-3-[(4-methoxy-3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 91673621
azepan-1-yl-[1-(4-methoxy-3-nitrobenzoyl)piperidin-4-yl]methanone
CID 31611457
3,4,5-trimethoxy-N-(pyrrolidine-1-carbothioyl)benzamide
CID 916631
N-(4-methoxy-3-nitrophenyl)-3-nitro-4-piperidin-1-ylbenzamide
CID 3979125
N-cyclohexyl-4-methoxy-3-nitrobenzamide
CID 711599
4-methoxy-N-(pyrrolidine-1-carbothioyl)benzamide
CID 833404
1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione
CID 3126152

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-nitro-N-(piperidine-1-carbothioyl)benzamide?
The IUPAC name of 4-methoxy-3-nitro-N-(piperidine-1-carbothioyl)benzamide (CID 2901469) is 4-methoxy-3-nitro-N-(piperidine-1-carbothioyl)benzamide.
What is the SMILES notation for 4-methoxy-3-nitro-N-(piperidine-1-carbothioyl)benzamide?
The canonical SMILES for 4-methoxy-3-nitro-N-(piperidine-1-carbothioyl)benzamide is COc1ccc(C(=O)NC(=S)N2CCCCC2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methoxy-3-nitro-N-(piperidine-1-carbothioyl)benzamide?
The InChIKey is YFTYKDOCMSBHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4S/c1-21-12-6-5-10(9-11(12)17(19)20)13(18)15-14(22)16-7-3-2-4-8-16/h5-6,9H,2-4,7-8H2,1H3,(H,15,18,22).
What are the key properties of 4-methoxy-3-nitro-N-(piperidine-1-carbothioyl)benzamide?
4-methoxy-3-nitro-N-(piperidine-1-carbothioyl)benzamide has a molecular weight of 323.37 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-nitro-N-(piperidine-1-carbothioyl)benzamide is sourced from PubChem (CID 2901469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).