1-(2-bromo-6-propylphenyl)-1-carbamimidoyl-3-methylurea

C12H17BrN4O — CID 54221536

IUPAC1-(2-bromo-6-propylphenyl)-1-carbamimidoyl-3-methylurea
SMILES[H]/N=C(\N)N(C(=O)NC)c1c(Br)cccc1CCC
InChIInChI=1S/C12H17BrN4O/c1-3-5-8-6-4-7-9(13)10(8)17(11(14)15)12(18)16-2/h4,6-7H,3,5H2,1-2H3,(H3,14,15)(H,16,18)
InChIKeyQCXQSZWYQVHCTN-UHFFFAOYSA-N
MW313.20 g/mol
LogP2.44
Rot. Bonds3

About 1-(2-bromo-6-propylphenyl)-1-carbamimidoyl-3-methylurea

1-(2-bromo-6-propylphenyl)-1-carbamimidoyl-3-methylurea (PubChem CID 54221536) has the molecular formula C12H17BrN4O and a molecular weight of 313.20 g/mol. Its IUPAC name is 1-(2-bromo-6-propylphenyl)-1-carbamimidoyl-3-methylurea.

Molecular Properties

Compound Name1-(2-bromo-6-propylphenyl)-1-carbamimidoyl-3-methylurea
PubChem CID54221536
Molecular FormulaC12H17BrN4O
Molecular Weight313.20 g/mol
Exact Mass312.06
IUPAC Name1-(2-bromo-6-propylphenyl)-1-carbamimidoyl-3-methylurea
SMILES[H]/N=C(\N)N(C(=O)NC)c1c(Br)cccc1CCC
InChIInChI=1S/C12H17BrN4O/c1-3-5-8-6-4-7-9(13)10(8)17(11(14)15)12(18)16-2/h4,6-7H,3,5H2,1-2H3,(H3,14,15)(H,16,18)
InChIKeyQCXQSZWYQVHCTN-UHFFFAOYSA-N
XLogP2.44
TPSA82.21 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.20
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-bromo-2-methyl-3-propylbenzene
CID 143344358
1-carbamimidoyl-1-(2-chloro-4-fluoro-6-methylphenyl)-3-methylurea
CID 54465726
3-(diaminomethylidene)-1-methyl-1-(2-methyl-6-propylphenyl)guanidine
CID 22769674
1-bromo-2-propylbenzene;formaldehyde
CID 174375700
3-bromo-2-propylbenzamide
CID 69458474
CID 160937062
CID 160937062
N-carbamimidoyl-N-(2,6-dichlorophenyl)acetamide
CID 21413966
2-ethyl-N-methyl-3-propylbenzamide
CID 175322097
1-(3-bromo-2-methylphenyl)propan-2-one
CID 83709858
1-bromo-2-methyl-3-(2-propylphenyl)benzene
CID 156726289
2-methyl-3-propylbenzamide
CID 66693156
1-(2-bromo-6-methylphenyl)-1-propyl-3-(pyrrolidine-1-carboximidoyl)urea
CID 173447145

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-6-propylphenyl)-1-carbamimidoyl-3-methylurea?
The IUPAC name of 1-(2-bromo-6-propylphenyl)-1-carbamimidoyl-3-methylurea (CID 54221536) is 1-(2-bromo-6-propylphenyl)-1-carbamimidoyl-3-methylurea.
What is the SMILES notation for 1-(2-bromo-6-propylphenyl)-1-carbamimidoyl-3-methylurea?
The canonical SMILES for 1-(2-bromo-6-propylphenyl)-1-carbamimidoyl-3-methylurea is [H]/N=C(\N)N(C(=O)NC)c1c(Br)cccc1CCC.
What is the InChIKey of 1-(2-bromo-6-propylphenyl)-1-carbamimidoyl-3-methylurea?
The InChIKey is QCXQSZWYQVHCTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN4O/c1-3-5-8-6-4-7-9(13)10(8)17(11(14)15)12(18)16-2/h4,6-7H,3,5H2,1-2H3,(H3,14,15)(H,16,18).
What are the key properties of 1-(2-bromo-6-propylphenyl)-1-carbamimidoyl-3-methylurea?
1-(2-bromo-6-propylphenyl)-1-carbamimidoyl-3-methylurea has a molecular weight of 313.20 g/mol, XLogP of 2.44, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-6-propylphenyl)-1-carbamimidoyl-3-methylurea is sourced from PubChem (CID 54221536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).