1,3-diamino-1-methyl-3-[3-methyl-2-[[C-methylsulfanyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]sulfanylmethyl]phenyl]urea

C19H22F3N5OS2 — CID 134556977

IUPAC1,3-diamino-1-methyl-3-[3-methyl-2-[[C-methylsulfanyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]sulfanylmethyl]phenyl]urea
SMILESCS/C(=N\c1cccc(C(F)(F)F)c1)SCc1c(C)cccc1N(N)C(=O)N(C)N
InChIInChI=1S/C19H22F3N5OS2/c1-12-6-4-9-16(27(24)18(28)26(2)23)15(12)11-30-17(29-3)25-14-8-5-7-13(10-14)19(20,21)22/h4-10H,11,23-24H2,1-3H3/b25-17+
InChIKeyCGRORPDHPCYFTG-KOEQRZSOSA-N
MW457.55 g/mol
LogP4.90
Rot. Bonds4

About 1,3-diamino-1-methyl-3-[3-methyl-2-[[C-methylsulfanyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]sulfanylmethyl]phenyl]urea

1,3-diamino-1-methyl-3-[3-methyl-2-[[C-methylsulfanyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]sulfanylmethyl]phenyl]urea (PubChem CID 134556977) has the molecular formula C19H22F3N5OS2 and a molecular weight of 457.55 g/mol. Its IUPAC name is 1,3-diamino-1-methyl-3-[3-methyl-2-[[C-methylsulfanyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]sulfanylmethyl]phenyl]urea.

Molecular Properties

Compound Name1,3-diamino-1-methyl-3-[3-methyl-2-[[C-methylsulfanyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]sulfanylmethyl]phenyl]urea
PubChem CID134556977
Molecular FormulaC19H22F3N5OS2
Molecular Weight457.55 g/mol
Exact Mass457.12
IUPAC Name1,3-diamino-1-methyl-3-[3-methyl-2-[[C-methylsulfanyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]sulfanylmethyl]phenyl]urea
SMILESCS/C(=N\c1cccc(C(F)(F)F)c1)SCc1c(C)cccc1N(N)C(=O)N(C)N
InChIInChI=1S/C19H22F3N5OS2/c1-12-6-4-9-16(27(24)18(28)26(2)23)15(12)11-30-17(29-3)25-14-8-5-7-13(10-14)19(20,21)22/h4-10H,11,23-24H2,1-3H3/b25-17+
InChIKeyCGRORPDHPCYFTG-KOEQRZSOSA-N
XLogP4.90
TPSA87.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,2-Dimethyl-4-[3-methyl-2-(methylsulfanylmethyl)phenyl]tetrazolidin-5-one
CID 163646658
1,3-Diamino-1-methyl-3-[2-methyl-3-(trifluoromethyl)phenyl]urea
CID 129110011
1-[[2-[amino(methyl)amino]-6-methylphenyl]methylsulfanyl]-N-[2-(3-fluorophenyl)ethyl]-1-methylsulfanylmethanimine
CID 134557017
1-[[2-[amino(methyl)amino]-6-methylphenyl]methylsulfanyl]-N-(4-fluorophenyl)-1-methylsulfanylmethanimine
CID 134557286
1,3-Diamino-1-[3-(difluoromethyl)-2-methylphenyl]-3-methylurea
CID 137448144
1-[2-[[N-[2-(3-fluorophenyl)ethyl]-C-methylsulfanylcarbonimidoyl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 142358808
1-methyl-4-[3-methyl-2-[[C-methylsulfanyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]sulfanylmethyl]phenyl]tetrazol-5-one
CID 142358827
1,3-diamino-1-[2-[(E)-2-(3-fluoro-2-methylphenyl)ethenyl]-3-methylphenyl]-3-methylurea
CID 144838080
1,3-Diamino-1-ethyl-3-[2-[(5-ethyl-2-fluorophenyl)sulfanylmethyl]-3-(trifluoromethyl)phenyl]urea
CID 144933234
1,3-Diamino-1-[3-cyclopropyl-2-[[2-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]-3-methylurea
CID 144933240
1-[2-[[N-[2-(2-fluorophenyl)ethyl]-C-methylsulfanylcarbonimidoyl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 148356398
1-[2-[[N-[2-(4-fluorophenyl)ethyl]-C-methylsulfanylcarbonimidoyl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 148398956

Frequently Asked Questions

What is the IUPAC name of 1,3-diamino-1-methyl-3-[3-methyl-2-[[C-methylsulfanyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]sulfanylmethyl]phenyl]urea?
The IUPAC name of 1,3-diamino-1-methyl-3-[3-methyl-2-[[C-methylsulfanyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]sulfanylmethyl]phenyl]urea (CID 134556977) is 1,3-diamino-1-methyl-3-[3-methyl-2-[[C-methylsulfanyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]sulfanylmethyl]phenyl]urea.
What is the SMILES notation for 1,3-diamino-1-methyl-3-[3-methyl-2-[[C-methylsulfanyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]sulfanylmethyl]phenyl]urea?
The canonical SMILES for 1,3-diamino-1-methyl-3-[3-methyl-2-[[C-methylsulfanyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]sulfanylmethyl]phenyl]urea is CS/C(=N\c1cccc(C(F)(F)F)c1)SCc1c(C)cccc1N(N)C(=O)N(C)N.
What is the InChIKey of 1,3-diamino-1-methyl-3-[3-methyl-2-[[C-methylsulfanyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]sulfanylmethyl]phenyl]urea?
The InChIKey is CGRORPDHPCYFTG-KOEQRZSOSA-N. The full InChI is InChI=1S/C19H22F3N5OS2/c1-12-6-4-9-16(27(24)18(28)26(2)23)15(12)11-30-17(29-3)25-14-8-5-7-13(10-14)19(20,21)22/h4-10H,11,23-24H2,1-3H3/b25-17+.
What are the key properties of 1,3-diamino-1-methyl-3-[3-methyl-2-[[C-methylsulfanyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]sulfanylmethyl]phenyl]urea?
1,3-diamino-1-methyl-3-[3-methyl-2-[[C-methylsulfanyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]sulfanylmethyl]phenyl]urea has a molecular weight of 457.55 g/mol, XLogP of 4.90, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-1-methyl-3-[3-methyl-2-[[C-methylsulfanyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]sulfanylmethyl]phenyl]urea is sourced from PubChem (CID 134556977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).