1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-prop-2-enylthiourea

C12H14ClF3N4S — CID 3334246

IUPAC1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NCCNc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H14ClF3N4S/c1-2-3-18-11(21)19-5-4-17-10-9(13)6-8(7-20-10)12(14,15)16/h2,6-7H,1,3-5H2,(H,17,20)(H2,18,19,21)
InChIKeyDXLPZBRTKOZHOY-UHFFFAOYSA-N
MW338.79 g/mol
LogP2.82
Rot. Bonds6

About 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-prop-2-enylthiourea

1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-prop-2-enylthiourea (PubChem CID 3334246) has the molecular formula C12H14ClF3N4S and a molecular weight of 338.79 g/mol. Its IUPAC name is 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-prop-2-enylthiourea
PubChem CID3334246
Molecular FormulaC12H14ClF3N4S
Molecular Weight338.79 g/mol
Exact Mass338.06
IUPAC Name1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NCCNc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H14ClF3N4S/c1-2-3-18-11(21)19-5-4-17-10-9(13)6-8(7-20-10)12(14,15)16/h2,6-7H,1,3-5H2,(H,17,20)(H2,18,19,21)
InChIKeyDXLPZBRTKOZHOY-UHFFFAOYSA-N
XLogP2.82
TPSA48.98 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.79
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]formamide
CID 145422813
2-aminooxy-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]acetamide;hydrochloride
CID 18526045
3-chloro-N-(5-chloropentyl)-5-(trifluoromethyl)pyridin-2-amine
CID 107320716
N-(2-aminoethyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propanamide
CID 119383283
4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]butan-2-ol
CID 53410038
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-(trifluoromethyl)benzamide
CID 27888731
3-chloro-N-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)pyridin-2-amine
CID 28522071
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]methanesulfonamide
CID 3847361
4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]butanoic acid
CID 2773862
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]amino]ethanol
CID 4522760
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-iodobenzamide
CID 26373720
N'-tert-butyl-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propane-1,3-diamine
CID 158421332

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-prop-2-enylthiourea?
The IUPAC name of 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-prop-2-enylthiourea (CID 3334246) is 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-prop-2-enylthiourea is C=CCNC(=S)NCCNc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-prop-2-enylthiourea?
The InChIKey is DXLPZBRTKOZHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF3N4S/c1-2-3-18-11(21)19-5-4-17-10-9(13)6-8(7-20-10)12(14,15)16/h2,6-7H,1,3-5H2,(H,17,20)(H2,18,19,21).
What are the key properties of 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-prop-2-enylthiourea?
1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-prop-2-enylthiourea has a molecular weight of 338.79 g/mol, XLogP of 2.82, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-prop-2-enylthiourea is sourced from PubChem (CID 3334246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).