1-(2-methylsulfanylethyl)-3-[4-(trifluoromethyl)-2-pyridinyl]urea

C10H12F3N3OS — CID 154798205

IUPAC1-(2-methylsulfanylethyl)-3-[4-(trifluoromethyl)-2-pyridinyl]urea
SMILESCSCCNC(=O)Nc1cc(C(F)(F)F)ccn1
InChIInChI=1S/C10H12F3N3OS/c1-18-5-4-15-9(17)16-8-6-7(2-3-14-8)10(11,12)13/h2-3,6H,4-5H2,1H3,(H2,14,15,16,17)
InChIKeyKJKSRXKWGYBDAU-UHFFFAOYSA-N
MW279.29 g/mol
LogP2.58
Rot. Bonds4

About 1-(2-methylsulfanylethyl)-3-[4-(trifluoromethyl)-2-pyridinyl]urea

1-(2-methylsulfanylethyl)-3-[4-(trifluoromethyl)-2-pyridinyl]urea (PubChem CID 154798205) has the molecular formula C10H12F3N3OS and a molecular weight of 279.29 g/mol. Its IUPAC name is 1-(2-methylsulfanylethyl)-3-[4-(trifluoromethyl)-2-pyridinyl]urea.

Molecular Properties

Compound Name1-(2-methylsulfanylethyl)-3-[4-(trifluoromethyl)-2-pyridinyl]urea
PubChem CID154798205
Molecular FormulaC10H12F3N3OS
Molecular Weight279.29 g/mol
Exact Mass279.07
IUPAC Name1-(2-methylsulfanylethyl)-3-[4-(trifluoromethyl)-2-pyridinyl]urea
SMILESCSCCNC(=O)Nc1cc(C(F)(F)F)ccn1
InChIInChI=1S/C10H12F3N3OS/c1-18-5-4-15-9(17)16-8-6-7(2-3-14-8)10(11,12)13/h2-3,6H,4-5H2,1H3,(H2,14,15,16,17)
InChIKeyKJKSRXKWGYBDAU-UHFFFAOYSA-N
XLogP2.58
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoylamino]butanoic acid
CID 122089424
[4-(trifluoromethyl)-2-pyridinyl]carbamic acid
CID 67479537
3,4-dimethyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 70790724
2,2,3,3,4,4-hexafluoro-N-[4-(trifluoromethyl)-2-pyridinyl]pentanamide
CID 170315431
3-[methyl-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]amino]propanoic acid
CID 122089428
4-hydroxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 118623339
2-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 141350962
methyl 2-[methoxy-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]amino]acetate
CID 144825954
2-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrazole-3-carboxamide
CID 99819963
1-[3-(trifluoromethyl)phenyl]-3-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea
CID 90486688
N-methyl-4-(trifluoromethyl)pyridin-2-amine;hydrochloride
CID 175492104
1-(4-bromo-2-pyridinyl)-3-propylurea
CID 102820656

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfanylethyl)-3-[4-(trifluoromethyl)-2-pyridinyl]urea?
The IUPAC name of 1-(2-methylsulfanylethyl)-3-[4-(trifluoromethyl)-2-pyridinyl]urea (CID 154798205) is 1-(2-methylsulfanylethyl)-3-[4-(trifluoromethyl)-2-pyridinyl]urea.
What is the SMILES notation for 1-(2-methylsulfanylethyl)-3-[4-(trifluoromethyl)-2-pyridinyl]urea?
The canonical SMILES for 1-(2-methylsulfanylethyl)-3-[4-(trifluoromethyl)-2-pyridinyl]urea is CSCCNC(=O)Nc1cc(C(F)(F)F)ccn1.
What is the InChIKey of 1-(2-methylsulfanylethyl)-3-[4-(trifluoromethyl)-2-pyridinyl]urea?
The InChIKey is KJKSRXKWGYBDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3OS/c1-18-5-4-15-9(17)16-8-6-7(2-3-14-8)10(11,12)13/h2-3,6H,4-5H2,1H3,(H2,14,15,16,17).
What are the key properties of 1-(2-methylsulfanylethyl)-3-[4-(trifluoromethyl)-2-pyridinyl]urea?
1-(2-methylsulfanylethyl)-3-[4-(trifluoromethyl)-2-pyridinyl]urea has a molecular weight of 279.29 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfanylethyl)-3-[4-(trifluoromethyl)-2-pyridinyl]urea is sourced from PubChem (CID 154798205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).