N-(cyclohexylcarbamothioyl)-2-nitrobenzamide

C14H17N3O3S — CID 969146

IUPACN-(cyclohexylcarbamothioyl)-2-nitrobenzamide
SMILESO=C(NC(=S)NC1CCCCC1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H17N3O3S/c18-13(11-8-4-5-9-12(11)17(19)20)16-14(21)15-10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7H2,(H2,15,16,18,21)
InChIKeyMSBDXGHWXGOQFS-UHFFFAOYSA-N
MW307.37 g/mol
LogP2.53
Rot. Bonds3

About N-(cyclohexylcarbamothioyl)-2-nitrobenzamide

N-(cyclohexylcarbamothioyl)-2-nitrobenzamide (PubChem CID 969146) has the molecular formula C14H17N3O3S and a molecular weight of 307.37 g/mol. Its IUPAC name is N-(cyclohexylcarbamothioyl)-2-nitrobenzamide.

Molecular Properties

Compound NameN-(cyclohexylcarbamothioyl)-2-nitrobenzamide
PubChem CID969146
Molecular FormulaC14H17N3O3S
Molecular Weight307.37 g/mol
Exact Mass307.10
IUPAC NameN-(cyclohexylcarbamothioyl)-2-nitrobenzamide
SMILESO=C(NC(=S)NC1CCCCC1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H17N3O3S/c18-13(11-8-4-5-9-12(11)17(19)20)16-14(21)15-10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7H2,(H2,15,16,18,21)
InChIKeyMSBDXGHWXGOQFS-UHFFFAOYSA-N
XLogP2.53
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 52.53
H-Bond Donors ≤ 52
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-nitro-N-(1-pyrrolidinylcarbonothioyl)benzamide
CID 805432
2-nitro-N-(2-phenylethyl)benzamide
CID 720792
N-[(4-methyl-1-piperidinyl)carbonothioyl]-3-nitrobenzamide
CID 886330
N-[(2-ethyl-1-piperidinyl)carbonothioyl]-3-nitrobenzamide
CID 2908637
N-benzyl-2-nitrobenzamide
CID 675871
N-isopropyl-2-nitrobenzamide
CID 738244
(2E)-but-2-enedioic acid; N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-nitrobenzamide
CID 14783866
N-(azepan-1-ylcarbonothioyl)-3-nitrobenzamide
CID 916838
N-(4-methylpiperazine-1-carbothioyl)-3-nitrobenzamide
CID 974370
2-nitro-N-(3-oxopiperazine-1-carbothioyl)benzamide
CID 2238371
N-[(2-ethyl-1-piperidinyl)-sulfanylidenemethyl]-4-nitrobenzamide
CID 2908341
1-[2-(1-Benzyl-piperidin-4-yl)-ethyl]-3-(3-nitro-benzoyl)-thiourea
CID 3072949

Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylcarbamothioyl)-2-nitrobenzamide?
The IUPAC name of N-(cyclohexylcarbamothioyl)-2-nitrobenzamide (CID 969146) is N-(cyclohexylcarbamothioyl)-2-nitrobenzamide.
What is the SMILES notation for N-(cyclohexylcarbamothioyl)-2-nitrobenzamide?
The canonical SMILES for N-(cyclohexylcarbamothioyl)-2-nitrobenzamide is O=C(NC(=S)NC1CCCCC1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-(cyclohexylcarbamothioyl)-2-nitrobenzamide?
The InChIKey is MSBDXGHWXGOQFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c18-13(11-8-4-5-9-12(11)17(19)20)16-14(21)15-10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7H2,(H2,15,16,18,21).
What are the key properties of N-(cyclohexylcarbamothioyl)-2-nitrobenzamide?
N-(cyclohexylcarbamothioyl)-2-nitrobenzamide has a molecular weight of 307.37 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylcarbamothioyl)-2-nitrobenzamide is sourced from PubChem (CID 969146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).