propan-2-yl N-[(4-nitrobenzoyl)amino]carbamodithioate

C11H13N3O3S2 — CID 57342828

IUPACpropan-2-yl N-[(4-nitrobenzoyl)amino]carbamodithioate
SMILESCC(C)SC(=S)NNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H13N3O3S2/c1-7(2)19-11(18)13-12-10(15)8-3-5-9(6-4-8)14(16)17/h3-7H,1-2H3,(H,12,15)(H,13,18)
InChIKeyGWAAAPNSVGROKL-UHFFFAOYSA-N
MW299.38 g/mol
LogP2.26
Rot. Bonds3

About propan-2-yl N-[(4-nitrobenzoyl)amino]carbamodithioate

propan-2-yl N-[(4-nitrobenzoyl)amino]carbamodithioate (PubChem CID 57342828) has the molecular formula C11H13N3O3S2 and a molecular weight of 299.38 g/mol. Its IUPAC name is propan-2-yl N-[(4-nitrobenzoyl)amino]carbamodithioate.

Molecular Properties

Compound Namepropan-2-yl N-[(4-nitrobenzoyl)amino]carbamodithioate
PubChem CID57342828
Molecular FormulaC11H13N3O3S2
Molecular Weight299.38 g/mol
Exact Mass299.04
IUPAC Namepropan-2-yl N-[(4-nitrobenzoyl)amino]carbamodithioate
SMILESCC(C)SC(=S)NNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H13N3O3S2/c1-7(2)19-11(18)13-12-10(15)8-3-5-9(6-4-8)14(16)17/h3-7H,1-2H3,(H,12,15)(H,13,18)
InChIKeyGWAAAPNSVGROKL-UHFFFAOYSA-N
XLogP2.26
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 52.26
H-Bond Donors ≤ 52
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

N-[(4-nitrobenzoyl)amino]carbamodithioate
CID 135778383
4-nitro-N'-[1-[2-(4-nitrobenzoyl)hydrazinyl]-1-oxopropan-2-yl]benzohydrazide
CID 4275309
methyl N-[(4-nitrobenzoyl)amino]carbamate
CID 3756134
N'-(2,2-dimethylpropanoyl)-4-nitrobenzohydrazide
CID 4927498
N-[[(4-hydroxybenzoyl)amino]carbamothioyl]-4-nitrobenzamide
CID 5089043
N-(2-methylpropyl)-2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoacetamide
CID 3402771
4-nitro-N'-[1-[2-(4-nitrobenzoyl)hydrazinyl]-1-oxobutan-2-yl]benzohydrazide
CID 4592576
3-oxobutan-2-yl 4-nitrobenzenecarbodithioate
CID 10355735
N-[(2R)-3-methylbutan-2-yl]-4-nitrobenzamide
CID 92515236
N-[[(4-acetamidobenzoyl)amino]carbamothioyl]-4-nitrobenzamide
CID 5089049
2-methyl-N'-(4-nitrobenzoyl)benzohydrazide
CID 3762572
3-methyl-4-nitro-N'-(4-nitrobenzoyl)benzohydrazide
CID 3985310

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[(4-nitrobenzoyl)amino]carbamodithioate?
The IUPAC name of propan-2-yl N-[(4-nitrobenzoyl)amino]carbamodithioate (CID 57342828) is propan-2-yl N-[(4-nitrobenzoyl)amino]carbamodithioate.
What is the SMILES notation for propan-2-yl N-[(4-nitrobenzoyl)amino]carbamodithioate?
The canonical SMILES for propan-2-yl N-[(4-nitrobenzoyl)amino]carbamodithioate is CC(C)SC(=S)NNC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of propan-2-yl N-[(4-nitrobenzoyl)amino]carbamodithioate?
The InChIKey is GWAAAPNSVGROKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3S2/c1-7(2)19-11(18)13-12-10(15)8-3-5-9(6-4-8)14(16)17/h3-7H,1-2H3,(H,12,15)(H,13,18).
What are the key properties of propan-2-yl N-[(4-nitrobenzoyl)amino]carbamodithioate?
propan-2-yl N-[(4-nitrobenzoyl)amino]carbamodithioate has a molecular weight of 299.38 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[(4-nitrobenzoyl)amino]carbamodithioate is sourced from PubChem (CID 57342828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).