N-(3,5-dinitrophenyl)-4,4-dimethyl-2-sulfanylideneimidazolidine-1-carboxamide

C12H13N5O5S — CID 134123896

IUPACN-(3,5-dinitrophenyl)-4,4-dimethyl-2-sulfanylideneimidazolidine-1-carboxamide
SMILESCC1(C)CN(C(=O)Nc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C(=S)N1
InChIInChI=1S/C12H13N5O5S/c1-12(2)6-15(11(23)14-12)10(18)13-7-3-8(16(19)20)5-9(4-7)17(21)22/h3-5H,6H2,1-2H3,(H,13,18)(H,14,23)
InChIKeyPVMUSLLZAGFRKD-UHFFFAOYSA-N
MW339.33 g/mol
LogP2.00
Rot. Bonds3

About N-(3,5-dinitrophenyl)-4,4-dimethyl-2-sulfanylideneimidazolidine-1-carboxamide

N-(3,5-dinitrophenyl)-4,4-dimethyl-2-sulfanylideneimidazolidine-1-carboxamide (PubChem CID 134123896) has the molecular formula C12H13N5O5S and a molecular weight of 339.33 g/mol. Its IUPAC name is N-(3,5-dinitrophenyl)-4,4-dimethyl-2-sulfanylideneimidazolidine-1-carboxamide.

Molecular Properties

Compound NameN-(3,5-dinitrophenyl)-4,4-dimethyl-2-sulfanylideneimidazolidine-1-carboxamide
PubChem CID134123896
Molecular FormulaC12H13N5O5S
Molecular Weight339.33 g/mol
Exact Mass339.06
IUPAC NameN-(3,5-dinitrophenyl)-4,4-dimethyl-2-sulfanylideneimidazolidine-1-carboxamide
SMILESCC1(C)CN(C(=O)Nc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C(=S)N1
InChIInChI=1S/C12H13N5O5S/c1-12(2)6-15(11(23)14-12)10(18)13-7-3-8(16(19)20)5-9(4-7)17(21)22/h3-5H,6H2,1-2H3,(H,13,18)(H,14,23)
InChIKeyPVMUSLLZAGFRKD-UHFFFAOYSA-N
XLogP2.00
TPSA130.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.33
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

4,4-dimethyl-N-(4-nitrophenyl)-2-sulfanylideneimidazolidine-1-carboxamide
CID 134094325
N-(3,5-dichlorophenyl)-4,4-dimethyl-2-sulfanylideneimidazolidine-1-carboxamide
CID 134103003
4,4-dimethyl-N-(3-methylphenyl)-2-sulfanylideneimidazolidine-1-carboxamide
CID 134123835
4,4-dimethyl-2-sulfanylidene-N-[3-(trifluoromethylsulfanyl)phenyl]imidazolidine-1-carboxamide
CID 134123902
N-(3-fluoro-5-nitrophenyl)-3-methylpyrrolidine-3-carboxamide
CID 107335130
3-methyl-1-[(3-nitrophenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63145879
N-(4-nitrophenyl)piperazine-1-carboxamide
CID 22614387
[4-(3,5-dinitrobenzoyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone
CID 554389
(2S)-2-methyl-1-[(3-nitrophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 96557418
2-[1-[(3-nitrophenyl)carbamoyl]azetidin-3-yl]propanoic acid
CID 116681624
N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-1-methylpyrazole-4-carboxamide
CID 19474596
1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine
CID 80770276

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dinitrophenyl)-4,4-dimethyl-2-sulfanylideneimidazolidine-1-carboxamide?
The IUPAC name of N-(3,5-dinitrophenyl)-4,4-dimethyl-2-sulfanylideneimidazolidine-1-carboxamide (CID 134123896) is N-(3,5-dinitrophenyl)-4,4-dimethyl-2-sulfanylideneimidazolidine-1-carboxamide.
What is the SMILES notation for N-(3,5-dinitrophenyl)-4,4-dimethyl-2-sulfanylideneimidazolidine-1-carboxamide?
The canonical SMILES for N-(3,5-dinitrophenyl)-4,4-dimethyl-2-sulfanylideneimidazolidine-1-carboxamide is CC1(C)CN(C(=O)Nc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C(=S)N1.
What is the InChIKey of N-(3,5-dinitrophenyl)-4,4-dimethyl-2-sulfanylideneimidazolidine-1-carboxamide?
The InChIKey is PVMUSLLZAGFRKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O5S/c1-12(2)6-15(11(23)14-12)10(18)13-7-3-8(16(19)20)5-9(4-7)17(21)22/h3-5H,6H2,1-2H3,(H,13,18)(H,14,23).
What are the key properties of N-(3,5-dinitrophenyl)-4,4-dimethyl-2-sulfanylideneimidazolidine-1-carboxamide?
N-(3,5-dinitrophenyl)-4,4-dimethyl-2-sulfanylideneimidazolidine-1-carboxamide has a molecular weight of 339.33 g/mol, XLogP of 2.00, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dinitrophenyl)-4,4-dimethyl-2-sulfanylideneimidazolidine-1-carboxamide is sourced from PubChem (CID 134123896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).