1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylthiourea

C8H8ClF3N4S — CID 2435607

IUPAC1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylthiourea
SMILESCNC(=S)NNc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C8H8ClF3N4S/c1-13-7(17)16-15-6-5(9)2-4(3-14-6)8(10,11)12/h2-3H,1H3,(H,14,15)(H2,13,16,17)
InChIKeyULKGWQYNZCKXDP-UHFFFAOYSA-N
MW284.69 g/mol
LogP2.17
Rot. Bonds2

About 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylthiourea

1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylthiourea (PubChem CID 2435607) has the molecular formula C8H8ClF3N4S and a molecular weight of 284.69 g/mol. Its IUPAC name is 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylthiourea.

Molecular Properties

Compound Name1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylthiourea
PubChem CID2435607
Molecular FormulaC8H8ClF3N4S
Molecular Weight284.69 g/mol
Exact Mass284.01
IUPAC Name1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylthiourea
SMILESCNC(=S)NNc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C8H8ClF3N4S/c1-13-7(17)16-15-6-5(9)2-4(3-14-6)8(10,11)12/h2-3H,1H3,(H,14,15)(H2,13,16,17)
InChIKeyULKGWQYNZCKXDP-UHFFFAOYSA-N
XLogP2.17
TPSA48.98 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.69
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylthiourea?
The IUPAC name of 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylthiourea (CID 2435607) is 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylthiourea.
What is the SMILES notation for 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylthiourea?
The canonical SMILES for 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylthiourea is CNC(=S)NNc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylthiourea?
The InChIKey is ULKGWQYNZCKXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClF3N4S/c1-13-7(17)16-15-6-5(9)2-4(3-14-6)8(10,11)12/h2-3H,1H3,(H,14,15)(H2,13,16,17).
What are the key properties of 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylthiourea?
1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylthiourea has a molecular weight of 284.69 g/mol, XLogP of 2.17, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylthiourea is sourced from PubChem (CID 2435607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).