1,3-diamino-1-methyl-3-[2-[(5-methyl-2-pyridinyl)methylsulfanyl]-3-(trifluoromethyl)phenyl]urea

C16H18F3N5OS — CID 144839116

IUPAC1,3-diamino-1-methyl-3-[2-[(5-methyl-2-pyridinyl)methylsulfanyl]-3-(trifluoromethyl)phenyl]urea
SMILESCc1ccc(CSc2c(N(N)C(=O)N(C)N)cccc2C(F)(F)F)nc1
InChIInChI=1S/C16H18F3N5OS/c1-10-6-7-11(22-8-10)9-26-14-12(16(17,18)19)4-3-5-13(14)24(21)15(25)23(2)20/h3-8H,9,20-21H2,1-2H3
InChIKeySURPOLXDIVCRNM-UHFFFAOYSA-N
MW385.42 g/mol
LogP3.31
Rot. Bonds4

About 1,3-diamino-1-methyl-3-[2-[(5-methyl-2-pyridinyl)methylsulfanyl]-3-(trifluoromethyl)phenyl]urea

1,3-diamino-1-methyl-3-[2-[(5-methyl-2-pyridinyl)methylsulfanyl]-3-(trifluoromethyl)phenyl]urea (PubChem CID 144839116) has the molecular formula C16H18F3N5OS and a molecular weight of 385.42 g/mol. Its IUPAC name is 1,3-diamino-1-methyl-3-[2-[(5-methyl-2-pyridinyl)methylsulfanyl]-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1,3-diamino-1-methyl-3-[2-[(5-methyl-2-pyridinyl)methylsulfanyl]-3-(trifluoromethyl)phenyl]urea
PubChem CID144839116
Molecular FormulaC16H18F3N5OS
Molecular Weight385.42 g/mol
Exact Mass385.12
IUPAC Name1,3-diamino-1-methyl-3-[2-[(5-methyl-2-pyridinyl)methylsulfanyl]-3-(trifluoromethyl)phenyl]urea
SMILESCc1ccc(CSc2c(N(N)C(=O)N(C)N)cccc2C(F)(F)F)nc1
InChIInChI=1S/C16H18F3N5OS/c1-10-6-7-11(22-8-10)9-26-14-12(16(17,18)19)4-3-5-13(14)24(21)15(25)23(2)20/h3-8H,9,20-21H2,1-2H3
InChIKeySURPOLXDIVCRNM-UHFFFAOYSA-N
XLogP3.31
TPSA88.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-diamino-1-methyl-3-[2-[(5-methyl-2-pyridinyl)methylsulfanyl]-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1,3-diamino-1-methyl-3-[2-[(5-methyl-2-pyridinyl)methylsulfanyl]-3-(trifluoromethyl)phenyl]urea (CID 144839116) is 1,3-diamino-1-methyl-3-[2-[(5-methyl-2-pyridinyl)methylsulfanyl]-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1,3-diamino-1-methyl-3-[2-[(5-methyl-2-pyridinyl)methylsulfanyl]-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1,3-diamino-1-methyl-3-[2-[(5-methyl-2-pyridinyl)methylsulfanyl]-3-(trifluoromethyl)phenyl]urea is Cc1ccc(CSc2c(N(N)C(=O)N(C)N)cccc2C(F)(F)F)nc1.
What is the InChIKey of 1,3-diamino-1-methyl-3-[2-[(5-methyl-2-pyridinyl)methylsulfanyl]-3-(trifluoromethyl)phenyl]urea?
The InChIKey is SURPOLXDIVCRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N5OS/c1-10-6-7-11(22-8-10)9-26-14-12(16(17,18)19)4-3-5-13(14)24(21)15(25)23(2)20/h3-8H,9,20-21H2,1-2H3.
What are the key properties of 1,3-diamino-1-methyl-3-[2-[(5-methyl-2-pyridinyl)methylsulfanyl]-3-(trifluoromethyl)phenyl]urea?
1,3-diamino-1-methyl-3-[2-[(5-methyl-2-pyridinyl)methylsulfanyl]-3-(trifluoromethyl)phenyl]urea has a molecular weight of 385.42 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-1-methyl-3-[2-[(5-methyl-2-pyridinyl)methylsulfanyl]-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 144839116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).