1-tert-butyl-3-methyl-1-nitrosourea

C6H13N3O2 — CID 158658665

IUPAC1-tert-butyl-3-methyl-1-nitrosourea
SMILESCNC(=O)N(N=O)C(C)(C)C
InChIInChI=1S/C6H13N3O2/c1-6(2,3)9(8-11)5(10)7-4/h1-4H3,(H,7,10)
InChIKeyICMADCXZYVPVCG-UHFFFAOYSA-N
MW159.19 g/mol
LogP1.11
Rot. Bonds1

About 1-tert-butyl-3-methyl-1-nitrosourea

1-tert-butyl-3-methyl-1-nitrosourea (PubChem CID 158658665) has the molecular formula C6H13N3O2 and a molecular weight of 159.19 g/mol. Its IUPAC name is 1-tert-butyl-3-methyl-1-nitrosourea.

Molecular Properties

Compound Name1-tert-butyl-3-methyl-1-nitrosourea
PubChem CID158658665
Molecular FormulaC6H13N3O2
Molecular Weight159.19 g/mol
Exact Mass159.10
IUPAC Name1-tert-butyl-3-methyl-1-nitrosourea
SMILESCNC(=O)N(N=O)C(C)(C)C
InChIInChI=1S/C6H13N3O2/c1-6(2,3)9(8-11)5(10)7-4/h1-4H3,(H,7,10)
InChIKeyICMADCXZYVPVCG-UHFFFAOYSA-N
XLogP1.11
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

1-cyclopropyl-3-methyl-1-nitrosourea
CID 139944724
1-(3,3-dimethylbutan-2-yl)-1,3-dimethylurea
CID 115578826
1,3-dimethyl-1-selanylurea
CID 173304462
CID 142345131
CID 142345131
hydroxy(methylcarbamoyl)carbamic acid
CID 55286396
1-methyl-3-[[methyl(nitroso)carbamoyl]amino]-1-nitrosourea
CID 19701
1-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-1,3-dimethylurea
CID 115169248
sodium;1-amino-3-methylurea;1,3-dimethyl-1-nitrosourea;1,3-dimethylurea;hydrazine;nitrite
CID 158698229
benzene;ethane;1,1,3-trimethylurea
CID 91245695
1-(4-tert-butyl-2,6-dimethylphenyl)-1,3-dimethylurea
CID 115169017
methyl 2-[methoxy(nitroso)amino]-2-methylpropanoate
CID 23261268
1-(2-hydroxyethyl)-3-methyl-1-(methylcarbamoyl)urea
CID 19818075

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-methyl-1-nitrosourea?
The IUPAC name of 1-tert-butyl-3-methyl-1-nitrosourea (CID 158658665) is 1-tert-butyl-3-methyl-1-nitrosourea.
What is the SMILES notation for 1-tert-butyl-3-methyl-1-nitrosourea?
The canonical SMILES for 1-tert-butyl-3-methyl-1-nitrosourea is CNC(=O)N(N=O)C(C)(C)C.
What is the InChIKey of 1-tert-butyl-3-methyl-1-nitrosourea?
The InChIKey is ICMADCXZYVPVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N3O2/c1-6(2,3)9(8-11)5(10)7-4/h1-4H3,(H,7,10).
What are the key properties of 1-tert-butyl-3-methyl-1-nitrosourea?
1-tert-butyl-3-methyl-1-nitrosourea has a molecular weight of 159.19 g/mol, XLogP of 1.11, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-methyl-1-nitrosourea is sourced from PubChem (CID 158658665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).