3-[(4S,5S)-1,3-dimethyl-5-[[methyl(nitroso)carbamoyl]amino]-2-oxoimidazolidin-4-yl]-1-methyl-1-nitrosourea

C9H16N8O5 — CID 39057875

IUPAC3-[(4S,5S)-1,3-dimethyl-5-[[methyl(nitroso)carbamoyl]amino]-2-oxoimidazolidin-4-yl]-1-methyl-1-nitrosourea
SMILESCN(N=O)C(=O)N[C@@H]1[C@@H](NC(=O)N(C)N=O)N(C)C(=O)N1C
InChIInChI=1S/C9H16N8O5/c1-14-5(10-7(18)16(3)12-21)6(15(2)9(14)20)11-8(19)17(4)13-22/h5-6H,1-4H3,(H,10,18)(H,11,19)/t5-,6-/m0/s1
InChIKeyGISNRFHGSILTSB-WDSKDSINSA-N
MW316.28 g/mol
LogP-0.72
Rot. Bonds4

About 3-[(4S,5S)-1,3-dimethyl-5-[[methyl(nitroso)carbamoyl]amino]-2-oxoimidazolidin-4-yl]-1-methyl-1-nitrosourea

3-[(4S,5S)-1,3-dimethyl-5-[[methyl(nitroso)carbamoyl]amino]-2-oxoimidazolidin-4-yl]-1-methyl-1-nitrosourea (PubChem CID 39057875) has the molecular formula C9H16N8O5 and a molecular weight of 316.28 g/mol. Its IUPAC name is 3-[(4S,5S)-1,3-dimethyl-5-[[methyl(nitroso)carbamoyl]amino]-2-oxoimidazolidin-4-yl]-1-methyl-1-nitrosourea.

Molecular Properties

Compound Name3-[(4S,5S)-1,3-dimethyl-5-[[methyl(nitroso)carbamoyl]amino]-2-oxoimidazolidin-4-yl]-1-methyl-1-nitrosourea
PubChem CID39057875
Molecular FormulaC9H16N8O5
Molecular Weight316.28 g/mol
Exact Mass316.12
IUPAC Name3-[(4S,5S)-1,3-dimethyl-5-[[methyl(nitroso)carbamoyl]amino]-2-oxoimidazolidin-4-yl]-1-methyl-1-nitrosourea
SMILESCN(N=O)C(=O)N[C@@H]1[C@@H](NC(=O)N(C)N=O)N(C)C(=O)N1C
InChIInChI=1S/C9H16N8O5/c1-14-5(10-7(18)16(3)12-21)6(15(2)9(14)20)11-8(19)17(4)13-22/h5-6H,1-4H3,(H,10,18)(H,11,19)/t5-,6-/m0/s1
InChIKeyGISNRFHGSILTSB-WDSKDSINSA-N
XLogP-0.72
TPSA147.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.28
LogP ≤ 5-0.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4S,5S)-1,3-dimethyl-5-[[methyl(nitroso)carbamoyl]amino]-2-oxoimidazolidin-4-yl]-1-methyl-1-nitrosourea?
The IUPAC name of 3-[(4S,5S)-1,3-dimethyl-5-[[methyl(nitroso)carbamoyl]amino]-2-oxoimidazolidin-4-yl]-1-methyl-1-nitrosourea (CID 39057875) is 3-[(4S,5S)-1,3-dimethyl-5-[[methyl(nitroso)carbamoyl]amino]-2-oxoimidazolidin-4-yl]-1-methyl-1-nitrosourea.
What is the SMILES notation for 3-[(4S,5S)-1,3-dimethyl-5-[[methyl(nitroso)carbamoyl]amino]-2-oxoimidazolidin-4-yl]-1-methyl-1-nitrosourea?
The canonical SMILES for 3-[(4S,5S)-1,3-dimethyl-5-[[methyl(nitroso)carbamoyl]amino]-2-oxoimidazolidin-4-yl]-1-methyl-1-nitrosourea is CN(N=O)C(=O)N[C@@H]1[C@@H](NC(=O)N(C)N=O)N(C)C(=O)N1C.
What is the InChIKey of 3-[(4S,5S)-1,3-dimethyl-5-[[methyl(nitroso)carbamoyl]amino]-2-oxoimidazolidin-4-yl]-1-methyl-1-nitrosourea?
The InChIKey is GISNRFHGSILTSB-WDSKDSINSA-N. The full InChI is InChI=1S/C9H16N8O5/c1-14-5(10-7(18)16(3)12-21)6(15(2)9(14)20)11-8(19)17(4)13-22/h5-6H,1-4H3,(H,10,18)(H,11,19)/t5-,6-/m0/s1.
What are the key properties of 3-[(4S,5S)-1,3-dimethyl-5-[[methyl(nitroso)carbamoyl]amino]-2-oxoimidazolidin-4-yl]-1-methyl-1-nitrosourea?
3-[(4S,5S)-1,3-dimethyl-5-[[methyl(nitroso)carbamoyl]amino]-2-oxoimidazolidin-4-yl]-1-methyl-1-nitrosourea has a molecular weight of 316.28 g/mol, XLogP of -0.72, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S,5S)-1,3-dimethyl-5-[[methyl(nitroso)carbamoyl]amino]-2-oxoimidazolidin-4-yl]-1-methyl-1-nitrosourea is sourced from PubChem (CID 39057875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).