(4-chloro-3,3-dimethylbutyl)urea

C7H15ClN2O — CID 163934106

IUPAC(4-chloro-3,3-dimethylbutyl)urea
SMILESCC(C)(CCl)CCNC(N)=O
InChIInChI=1S/C7H15ClN2O/c1-7(2,5-8)3-4-10-6(9)11/h3-5H2,1-2H3,(H3,9,10,11)
InChIKeyRLFCJTINYLNCOK-UHFFFAOYSA-N
MW178.66 g/mol
LogP1.31
Rot. Bonds4

About (4-chloro-3,3-dimethylbutyl)urea

(4-chloro-3,3-dimethylbutyl)urea (PubChem CID 163934106) has the molecular formula C7H15ClN2O and a molecular weight of 178.66 g/mol. Its IUPAC name is (4-chloro-3,3-dimethylbutyl)urea.

Molecular Properties

Compound Name(4-chloro-3,3-dimethylbutyl)urea
PubChem CID163934106
Molecular FormulaC7H15ClN2O
Molecular Weight178.66 g/mol
Exact Mass178.09
IUPAC Name(4-chloro-3,3-dimethylbutyl)urea
SMILESCC(C)(CCl)CCNC(N)=O
InChIInChI=1S/C7H15ClN2O/c1-7(2,5-8)3-4-10-6(9)11/h3-5H2,1-2H3,(H3,9,10,11)
InChIKeyRLFCJTINYLNCOK-UHFFFAOYSA-N
XLogP1.31
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.66
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(6-isocyanato-3,3,5,5-tetramethylhexyl)urea
CID 174815612
(4-amino-4-methylpentyl)urea
CID 146343367
2-(3,3-dimethylbutylamino)ethylurea
CID 83109796
3-chloropropylurea
CID 6421120
1-tert-butyl-3-[4-(carbamoylamino)butyl]urea
CID 129172648
ethane;2-hydroxyethylurea
CID 144763401
2,2,2-trichloroethylurea
CID 21321524
3-(carbamoylamino)-N-methylpropanamide
CID 60667661
3-oxopentylurea
CID 19425945
[3-(butylamino)-2,2-dimethylpropyl]urea
CID 22381207
N-(3-chloro-2,2-dimethylpropyl)-2,3-dimethylbutanamide
CID 115364703
N-[2-(carbamoylamino)ethyl]-2,3,3-trimethylbutanamide;ethane
CID 143855257

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3,3-dimethylbutyl)urea?
The IUPAC name of (4-chloro-3,3-dimethylbutyl)urea (CID 163934106) is (4-chloro-3,3-dimethylbutyl)urea.
What is the SMILES notation for (4-chloro-3,3-dimethylbutyl)urea?
The canonical SMILES for (4-chloro-3,3-dimethylbutyl)urea is CC(C)(CCl)CCNC(N)=O.
What is the InChIKey of (4-chloro-3,3-dimethylbutyl)urea?
The InChIKey is RLFCJTINYLNCOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15ClN2O/c1-7(2,5-8)3-4-10-6(9)11/h3-5H2,1-2H3,(H3,9,10,11).
What are the key properties of (4-chloro-3,3-dimethylbutyl)urea?
(4-chloro-3,3-dimethylbutyl)urea has a molecular weight of 178.66 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3,3-dimethylbutyl)urea is sourced from PubChem (CID 163934106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).