1-[N-(2-chloro-6-fluorophenyl)-N'-(cyclopropylmethyl)carbamimidoyl]-3-methylurea

C13H16ClFN4O — CID 70524031

IUPAC1-[N-(2-chloro-6-fluorophenyl)-N'-(cyclopropylmethyl)carbamimidoyl]-3-methylurea
SMILESCNC(=O)N/C(=N\CC1CC1)Nc1c(F)cccc1Cl
InChIInChI=1S/C13H16ClFN4O/c1-16-13(20)19-12(17-7-8-5-6-8)18-11-9(14)3-2-4-10(11)15/h2-4,8H,5-7H2,1H3,(H3,16,17,18,19,20)
InChIKeyOWXUOXZGJSVMEK-UHFFFAOYSA-N
MW298.75 g/mol
LogP2.59
Rot. Bonds3

About 1-[N-(2-chloro-6-fluorophenyl)-N'-(cyclopropylmethyl)carbamimidoyl]-3-methylurea

1-[N-(2-chloro-6-fluorophenyl)-N'-(cyclopropylmethyl)carbamimidoyl]-3-methylurea (PubChem CID 70524031) has the molecular formula C13H16ClFN4O and a molecular weight of 298.75 g/mol. Its IUPAC name is 1-[N-(2-chloro-6-fluorophenyl)-N'-(cyclopropylmethyl)carbamimidoyl]-3-methylurea.

Molecular Properties

Compound Name1-[N-(2-chloro-6-fluorophenyl)-N'-(cyclopropylmethyl)carbamimidoyl]-3-methylurea
PubChem CID70524031
Molecular FormulaC13H16ClFN4O
Molecular Weight298.75 g/mol
Exact Mass298.10
IUPAC Name1-[N-(2-chloro-6-fluorophenyl)-N'-(cyclopropylmethyl)carbamimidoyl]-3-methylurea
SMILESCNC(=O)N/C(=N\CC1CC1)Nc1c(F)cccc1Cl
InChIInChI=1S/C13H16ClFN4O/c1-16-13(20)19-12(17-7-8-5-6-8)18-11-9(14)3-2-4-10(11)15/h2-4,8H,5-7H2,1H3,(H3,16,17,18,19,20)
InChIKeyOWXUOXZGJSVMEK-UHFFFAOYSA-N
XLogP2.59
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.75
LogP ≤ 52.59
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-(2-chloro-6-fluorophenyl)-3-methylurea
CID 21161279
1-(2-chloro-6-fluorophenyl)-3-cyclopropylurea
CID 108896615
2-(cyclopropylmethyl)-3-(2,6-dichlorophenyl)-1,1-dimethylguanidine
CID 57050729
1-amino-3-(2-chloro-6-fluorophenyl)-2-cyclopropylguanidine
CID 116516518
1-(2,6-dichlorophenyl)-3-methylurea
CID 3018146
N-[4-[(2-chloro-6-fluorophenyl)carbamoylamino]phenyl]acetamide
CID 108896360
1-(2-chloro-6-fluorophenyl)-3-(2,4-dichlorophenyl)urea
CID 108896387
N-[N-(3-chloro-2-methylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3,4-difluorobenzamide
CID 50817585
ethyl 4-[(2-chloro-6-fluorophenyl)carbamoylamino]piperidine-1-carboxylate
CID 108896619
1-(2-chloro-6-fluorophenyl)-3-(diaminomethylidene)urea
CID 3043990
(2S)-2-amino-N-(2-chloro-6-fluorophenyl)propanamide
CID 104877858
1-(2-chloro-6-fluorophenyl)-3-[3-(dimethylamino)phenyl]urea
CID 108896576

Frequently Asked Questions

What is the IUPAC name of 1-[N-(2-chloro-6-fluorophenyl)-N'-(cyclopropylmethyl)carbamimidoyl]-3-methylurea?
The IUPAC name of 1-[N-(2-chloro-6-fluorophenyl)-N'-(cyclopropylmethyl)carbamimidoyl]-3-methylurea (CID 70524031) is 1-[N-(2-chloro-6-fluorophenyl)-N'-(cyclopropylmethyl)carbamimidoyl]-3-methylurea.
What is the SMILES notation for 1-[N-(2-chloro-6-fluorophenyl)-N'-(cyclopropylmethyl)carbamimidoyl]-3-methylurea?
The canonical SMILES for 1-[N-(2-chloro-6-fluorophenyl)-N'-(cyclopropylmethyl)carbamimidoyl]-3-methylurea is CNC(=O)N/C(=N\CC1CC1)Nc1c(F)cccc1Cl.
What is the InChIKey of 1-[N-(2-chloro-6-fluorophenyl)-N'-(cyclopropylmethyl)carbamimidoyl]-3-methylurea?
The InChIKey is OWXUOXZGJSVMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN4O/c1-16-13(20)19-12(17-7-8-5-6-8)18-11-9(14)3-2-4-10(11)15/h2-4,8H,5-7H2,1H3,(H3,16,17,18,19,20).
What are the key properties of 1-[N-(2-chloro-6-fluorophenyl)-N'-(cyclopropylmethyl)carbamimidoyl]-3-methylurea?
1-[N-(2-chloro-6-fluorophenyl)-N'-(cyclopropylmethyl)carbamimidoyl]-3-methylurea has a molecular weight of 298.75 g/mol, XLogP of 2.59, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[N-(2-chloro-6-fluorophenyl)-N'-(cyclopropylmethyl)carbamimidoyl]-3-methylurea is sourced from PubChem (CID 70524031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).