1-(2-chloro-4-methyl-6-methylsulfonylphenyl)-3-(diaminomethylidene)urea;1-[2-chloro-4-methyl-6-(trifluoromethyl)phenyl]-3-(diaminomethylidene)urea;1-(diaminomethylidene)-3-[2,4-difluoro-6-(trifluoromethyl)phenyl]urea

C29H30Cl2F8N12O5S — CID 163427764

IUPAC1-(2-chloro-4-methyl-6-methylsulfonylphenyl)-3-(diaminomethylidene)urea;1-[2-chloro-4-methyl-6-(trifluoromethyl)phenyl]-3-(diaminomethylidene)urea;1-(diaminomethylidene)-3-[2,4-difluoro-6-(trifluoromethyl)phenyl]urea
SMILESCc1cc(Cl)c(NC(=O)N=C(N)N)c(C(F)(F)F)c1.Cc1cc(Cl)c(NC(=O)N=C(N)N)c(S(C)(=O)=O)c1.NC(N)=NC(=O)Nc1c(F)cc(F)cc1C(F)(F)F
InChIInChI=1S/C10H10ClF3N4O.C10H13ClN4O3S.C9H7F5N4O/c1-4-2-5(10(12,13)14)7(6(11)3-4)17-9(19)18-8(15)16;1-5-3-6(11)8(7(4-5)19(2,17)18)14-10(16)15-9(12)13;10-3-1-4(9(12,13)14)6(5(11)2-3)17-8(19)18-7(15)16/h2-3H,1H3,(H5,15,16,17,18,19);3-4H,1-2H3,(H5,12,13,14,15,16);1-2H,(H5,15,16,17,18,19)
InChIKeyANZBUSGYUUHFCD-UHFFFAOYSA-N
MW881.59 g/mol
LogP5.12
Rot. Bonds4

About 1-(2-chloro-4-methyl-6-methylsulfonylphenyl)-3-(diaminomethylidene)urea;1-[2-chloro-4-methyl-6-(trifluoromethyl)phenyl]-3-(diaminomethylidene)urea;1-(diaminomethylidene)-3-[2,4-difluoro-6-(trifluoromethyl)phenyl]urea

1-(2-chloro-4-methyl-6-methylsulfonylphenyl)-3-(diaminomethylidene)urea;1-[2-chloro-4-methyl-6-(trifluoromethyl)phenyl]-3-(diaminomethylidene)urea;1-(diaminomethylidene)-3-[2,4-difluoro-6-(trifluoromethyl)phenyl]urea (PubChem CID 163427764) has the molecular formula C29H30Cl2F8N12O5S and a molecular weight of 881.59 g/mol. Its IUPAC name is 1-(2-chloro-4-methyl-6-methylsulfonylphenyl)-3-(diaminomethylidene)urea;1-[2-chloro-4-methyl-6-(trifluoromethyl)phenyl]-3-(diaminomethylidene)urea;1-(diaminomethylidene)-3-[2,4-difluoro-6-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(2-chloro-4-methyl-6-methylsulfonylphenyl)-3-(diaminomethylidene)urea;1-[2-chloro-4-methyl-6-(trifluoromethyl)phenyl]-3-(diaminomethylidene)urea;1-(diaminomethylidene)-3-[2,4-difluoro-6-(trifluoromethyl)phenyl]urea
PubChem CID163427764
Molecular FormulaC29H30Cl2F8N12O5S
Molecular Weight881.59 g/mol
Exact Mass880.14
IUPAC Name1-(2-chloro-4-methyl-6-methylsulfonylphenyl)-3-(diaminomethylidene)urea;1-[2-chloro-4-methyl-6-(trifluoromethyl)phenyl]-3-(diaminomethylidene)urea;1-(diaminomethylidene)-3-[2,4-difluoro-6-(trifluoromethyl)phenyl]urea
SMILESCc1cc(Cl)c(NC(=O)N=C(N)N)c(C(F)(F)F)c1.Cc1cc(Cl)c(NC(=O)N=C(N)N)c(S(C)(=O)=O)c1.NC(N)=NC(=O)Nc1c(F)cc(F)cc1C(F)(F)F
InChIInChI=1S/C10H10ClF3N4O.C10H13ClN4O3S.C9H7F5N4O/c1-4-2-5(10(12,13)14)7(6(11)3-4)17-9(19)18-8(15)16;1-5-3-6(11)8(7(4-5)19(2,17)18)14-10(16)15-9(12)13;10-3-1-4(9(12,13)14)6(5(11)2-3)17-8(19)18-7(15)16/h2-3H,1H3,(H5,15,16,17,18,19);3-4H,1-2H3,(H5,12,13,14,15,16);1-2H,(H5,15,16,17,18,19)
InChIKeyANZBUSGYUUHFCD-UHFFFAOYSA-N
XLogP5.12
TPSA314.64 Ų
H-Bond Donors9
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500881.59
LogP ≤ 55.12
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-methyl-6-methylsulfonylphenyl)-3-(diaminomethylidene)urea;1-[2-chloro-4-methyl-6-(trifluoromethyl)phenyl]-3-(diaminomethylidene)urea;1-(diaminomethylidene)-3-[2,4-difluoro-6-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(2-chloro-4-methyl-6-methylsulfonylphenyl)-3-(diaminomethylidene)urea;1-[2-chloro-4-methyl-6-(trifluoromethyl)phenyl]-3-(diaminomethylidene)urea;1-(diaminomethylidene)-3-[2,4-difluoro-6-(trifluoromethyl)phenyl]urea (CID 163427764) is 1-(2-chloro-4-methyl-6-methylsulfonylphenyl)-3-(diaminomethylidene)urea;1-[2-chloro-4-methyl-6-(trifluoromethyl)phenyl]-3-(diaminomethylidene)urea;1-(diaminomethylidene)-3-[2,4-difluoro-6-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(2-chloro-4-methyl-6-methylsulfonylphenyl)-3-(diaminomethylidene)urea;1-[2-chloro-4-methyl-6-(trifluoromethyl)phenyl]-3-(diaminomethylidene)urea;1-(diaminomethylidene)-3-[2,4-difluoro-6-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(2-chloro-4-methyl-6-methylsulfonylphenyl)-3-(diaminomethylidene)urea;1-[2-chloro-4-methyl-6-(trifluoromethyl)phenyl]-3-(diaminomethylidene)urea;1-(diaminomethylidene)-3-[2,4-difluoro-6-(trifluoromethyl)phenyl]urea is Cc1cc(Cl)c(NC(=O)N=C(N)N)c(C(F)(F)F)c1.Cc1cc(Cl)c(NC(=O)N=C(N)N)c(S(C)(=O)=O)c1.NC(N)=NC(=O)Nc1c(F)cc(F)cc1C(F)(F)F.
What is the InChIKey of 1-(2-chloro-4-methyl-6-methylsulfonylphenyl)-3-(diaminomethylidene)urea;1-[2-chloro-4-methyl-6-(trifluoromethyl)phenyl]-3-(diaminomethylidene)urea;1-(diaminomethylidene)-3-[2,4-difluoro-6-(trifluoromethyl)phenyl]urea?
The InChIKey is ANZBUSGYUUHFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClF3N4O.C10H13ClN4O3S.C9H7F5N4O/c1-4-2-5(10(12,13)14)7(6(11)3-4)17-9(19)18-8(15)16;1-5-3-6(11)8(7(4-5)19(2,17)18)14-10(16)15-9(12)13;10-3-1-4(9(12,13)14)6(5(11)2-3)17-8(19)18-7(15)16/h2-3H,1H3,(H5,15,16,17,18,19);3-4H,1-2H3,(H5,12,13,14,15,16);1-2H,(H5,15,16,17,18,19).
What are the key properties of 1-(2-chloro-4-methyl-6-methylsulfonylphenyl)-3-(diaminomethylidene)urea;1-[2-chloro-4-methyl-6-(trifluoromethyl)phenyl]-3-(diaminomethylidene)urea;1-(diaminomethylidene)-3-[2,4-difluoro-6-(trifluoromethyl)phenyl]urea?
1-(2-chloro-4-methyl-6-methylsulfonylphenyl)-3-(diaminomethylidene)urea;1-[2-chloro-4-methyl-6-(trifluoromethyl)phenyl]-3-(diaminomethylidene)urea;1-(diaminomethylidene)-3-[2,4-difluoro-6-(trifluoromethyl)phenyl]urea has a molecular weight of 881.59 g/mol, XLogP of 5.12, 4 rotatable bonds, 9 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-methyl-6-methylsulfonylphenyl)-3-(diaminomethylidene)urea;1-[2-chloro-4-methyl-6-(trifluoromethyl)phenyl]-3-(diaminomethylidene)urea;1-(diaminomethylidene)-3-[2,4-difluoro-6-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 163427764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).