1-tert-butyl-3-[1-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-methyl-1,3-thiazol-5-yl]ethylideneamino]thiourea

C17H19ClF3N5S2 — CID 2746328

IUPAC1-tert-butyl-3-[1-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-methyl-1,3-thiazol-5-yl]ethylideneamino]thiourea
SMILESCC(=NNC(=S)NC(C)(C)C)c1sc(-c2ncc(C(F)(F)F)cc2Cl)nc1C
InChIInChI=1S/C17H19ClF3N5S2/c1-8-13(9(2)25-26-15(27)24-16(3,4)5)28-14(23-8)12-11(18)6-10(7-22-12)17(19,20)21/h6-7H,1-5H3,(H2,24,26,27)
InChIKeyDFVMWRWYXNWUGH-UHFFFAOYSA-N
MW449.96 g/mol
LogP5.17
Rot. Bonds3

About 1-tert-butyl-3-[1-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-methyl-1,3-thiazol-5-yl]ethylideneamino]thiourea

1-tert-butyl-3-[1-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-methyl-1,3-thiazol-5-yl]ethylideneamino]thiourea (PubChem CID 2746328) has the molecular formula C17H19ClF3N5S2 and a molecular weight of 449.96 g/mol. Its IUPAC name is 1-tert-butyl-3-[1-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-methyl-1,3-thiazol-5-yl]ethylideneamino]thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-[1-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-methyl-1,3-thiazol-5-yl]ethylideneamino]thiourea
PubChem CID2746328
Molecular FormulaC17H19ClF3N5S2
Molecular Weight449.96 g/mol
Exact Mass449.07
IUPAC Name1-tert-butyl-3-[1-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-methyl-1,3-thiazol-5-yl]ethylideneamino]thiourea
SMILESCC(=NNC(=S)NC(C)(C)C)c1sc(-c2ncc(C(F)(F)F)cc2Cl)nc1C
InChIInChI=1S/C17H19ClF3N5S2/c1-8-13(9(2)25-26-15(27)24-16(3,4)5)28-14(23-8)12-11(18)6-10(7-22-12)17(19,20)21/h6-7H,1-5H3,(H2,24,26,27)
InChIKeyDFVMWRWYXNWUGH-UHFFFAOYSA-N
XLogP5.17
TPSA62.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.96
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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-tert-butyl-3-[1-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-methyl-1,3-thiazol-5-yl]ethylideneamino]thiourea?
The IUPAC name of 1-tert-butyl-3-[1-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-methyl-1,3-thiazol-5-yl]ethylideneamino]thiourea (CID 2746328) is 1-tert-butyl-3-[1-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-methyl-1,3-thiazol-5-yl]ethylideneamino]thiourea.
What is the SMILES notation for 1-tert-butyl-3-[1-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-methyl-1,3-thiazol-5-yl]ethylideneamino]thiourea?
The canonical SMILES for 1-tert-butyl-3-[1-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-methyl-1,3-thiazol-5-yl]ethylideneamino]thiourea is CC(=NNC(=S)NC(C)(C)C)c1sc(-c2ncc(C(F)(F)F)cc2Cl)nc1C.
What is the InChIKey of 1-tert-butyl-3-[1-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-methyl-1,3-thiazol-5-yl]ethylideneamino]thiourea?
The InChIKey is DFVMWRWYXNWUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClF3N5S2/c1-8-13(9(2)25-26-15(27)24-16(3,4)5)28-14(23-8)12-11(18)6-10(7-22-12)17(19,20)21/h6-7H,1-5H3,(H2,24,26,27).
What are the key properties of 1-tert-butyl-3-[1-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-methyl-1,3-thiazol-5-yl]ethylideneamino]thiourea?
1-tert-butyl-3-[1-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-methyl-1,3-thiazol-5-yl]ethylideneamino]thiourea has a molecular weight of 449.96 g/mol, XLogP of 5.17, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[1-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-methyl-1,3-thiazol-5-yl]ethylideneamino]thiourea is sourced from PubChem (CID 2746328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).