1-carbamimidoyl-1-(2-chloro-4-fluoro-6-methylphenyl)-3-methylurea

C10H12ClFN4O — CID 54465726

IUPAC1-carbamimidoyl-1-(2-chloro-4-fluoro-6-methylphenyl)-3-methylurea
SMILES[H]/N=C(\N)N(C(=O)NC)c1c(C)cc(F)cc1Cl
InChIInChI=1S/C10H12ClFN4O/c1-5-3-6(12)4-7(11)8(5)16(9(13)14)10(17)15-2/h3-4H,1-2H3,(H3,13,14)(H,15,17)
InChIKeyXESCRCNUYYOBMZ-UHFFFAOYSA-N
MW258.68 g/mol
LogP1.83
Rot. Bonds1

About 1-carbamimidoyl-1-(2-chloro-4-fluoro-6-methylphenyl)-3-methylurea

1-carbamimidoyl-1-(2-chloro-4-fluoro-6-methylphenyl)-3-methylurea (PubChem CID 54465726) has the molecular formula C10H12ClFN4O and a molecular weight of 258.68 g/mol. Its IUPAC name is 1-carbamimidoyl-1-(2-chloro-4-fluoro-6-methylphenyl)-3-methylurea.

Molecular Properties

Compound Name1-carbamimidoyl-1-(2-chloro-4-fluoro-6-methylphenyl)-3-methylurea
PubChem CID54465726
Molecular FormulaC10H12ClFN4O
Molecular Weight258.68 g/mol
Exact Mass258.07
IUPAC Name1-carbamimidoyl-1-(2-chloro-4-fluoro-6-methylphenyl)-3-methylurea
SMILES[H]/N=C(\N)N(C(=O)NC)c1c(C)cc(F)cc1Cl
InChIInChI=1S/C10H12ClFN4O/c1-5-3-6(12)4-7(11)8(5)16(9(13)14)10(17)15-2/h3-4H,1-2H3,(H3,13,14)(H,15,17)
InChIKeyXESCRCNUYYOBMZ-UHFFFAOYSA-N
XLogP1.83
TPSA82.21 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.68
LogP ≤ 51.83
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-carbamimidoyl-1-(2,4-dichloro-6-ethylphenyl)-3-methylurea
CID 54536582
N-carbamimidoyl-N-(2,6-dichlorophenyl)acetamide
CID 21413966
3-tert-butyl-1,1-bis[N-(4-fluoro-2,6-dimethylphenyl)-N-methylcarbamimidoyl]urea
CID 57152046
1-carbamimidoyl-1-(3,4-dihydroxy-2,6-dimethylphenyl)urea
CID 54414040
2-chloro-4-fluoro-6-methylbenzenesulfonamide
CID 119007559
5-fluoro-N,2,3-trimethylbenzamide
CID 148716978
2-chloro-1-(2-chloro-4-fluoro-6-methylphenyl)ethanone
CID 130951493
2-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]ethanimidamide
CID 107329498
1-(2-chloro-4,6-difluorophenyl)-3-methylurea
CID 21161536
1-(2-amino-3-chloro-5-fluorophenyl)ethanone
CID 67511652
1-[[4-(4-chloro-3-methylphenoxy)phenyl]methyl]-1-methylguanidine
CID 67952510
2-bromo-1-chloro-5-fluoro-3-methylbenzene
CID 50998614

Frequently Asked Questions

What is the IUPAC name of 1-carbamimidoyl-1-(2-chloro-4-fluoro-6-methylphenyl)-3-methylurea?
The IUPAC name of 1-carbamimidoyl-1-(2-chloro-4-fluoro-6-methylphenyl)-3-methylurea (CID 54465726) is 1-carbamimidoyl-1-(2-chloro-4-fluoro-6-methylphenyl)-3-methylurea.
What is the SMILES notation for 1-carbamimidoyl-1-(2-chloro-4-fluoro-6-methylphenyl)-3-methylurea?
The canonical SMILES for 1-carbamimidoyl-1-(2-chloro-4-fluoro-6-methylphenyl)-3-methylurea is [H]/N=C(\N)N(C(=O)NC)c1c(C)cc(F)cc1Cl.
What is the InChIKey of 1-carbamimidoyl-1-(2-chloro-4-fluoro-6-methylphenyl)-3-methylurea?
The InChIKey is XESCRCNUYYOBMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClFN4O/c1-5-3-6(12)4-7(11)8(5)16(9(13)14)10(17)15-2/h3-4H,1-2H3,(H3,13,14)(H,15,17).
What are the key properties of 1-carbamimidoyl-1-(2-chloro-4-fluoro-6-methylphenyl)-3-methylurea?
1-carbamimidoyl-1-(2-chloro-4-fluoro-6-methylphenyl)-3-methylurea has a molecular weight of 258.68 g/mol, XLogP of 1.83, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamimidoyl-1-(2-chloro-4-fluoro-6-methylphenyl)-3-methylurea is sourced from PubChem (CID 54465726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).